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In this study, an efficient mechanoluminescent material, namely Y 3 GaO 6 :Tb3+, with green emission was prepared by high-temperature solid-phase synthesis. X-ray diffraction (XRD) shows that the samples belong to the orthorhombic crystal system with the space group Cmc 2 1. The luminescence intensity of the materials is related to the content of the luminescent centers, and both photoluminescence (PL) and mechanoluminescence (ML) show that the optimum doping level of Tb3+ is 0.07. In both tensile and frictional applications, the ML intensity is linearly correlated with the magnitude of applied stress. Analysis of the thermoluminescence (TL) spectra indicates that the ML of the material arises from carriers released from the trap under stress stimulation, thus revealing its mechanism of ML property. Finally, the study demonstrates the mechanoluminescence pattern of Y 3 GaO 6 :Tb3+. [ABSTRACT FROM AUTHOR]

BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3-δ (BCZYYb) is one of the most popular electrolyte materials in proton ceramic fuel cells (PCFCs). The synthesizing method and properties of BCZYYb powders have a significant impact on the sintering activity of electrolyte materials. In this work, the BCZYYb electrolyte was synthesized by ammonium bicarbonate co-precipitation method (CPT), and was compared with the powder produced by solid-state reaction (SSR) and sol-gel (SG) methods. XRD results show the BCZYYb powder synthesized by the CPT method belongs to orthorhombic crystal system with a space group of Pmcn (No. 62) and the refined lattice parameters are a = 8.774 Å, b = 6.173 Å, and c = 6.203 Å. In humid air atmosphere, the total conductivity at 650 °C and the activation energy for the BCZYYb powder prepared via the CPT method was 2.1 × 10−2 S cm−1 and 0.46 eV, respectively, as compared with 1.9 × 10−2 S cm−1 and 0.45 eV for the SSR method, and 1.8 × 10−2 S cm−1 and 0.44 eV for the SG method. Under similar testing conditions, the measured peak power densities were 0.51, 0.35, and 0.40 W cm−2 at 650 °C for the anode supported PCFCs using electrolyte powder prepared via CPT, SSR and SG methods, respectively, which proves the CPT method is an effective and viable route for PCFCs applications. • BCZYYb powders are successfully prepared by CPT, SG, and SSR methods. • The CPT method shows better conductivity and performance than the other methods under similar testing conditions. • A 600-h test showed the cell with electrolyte prepared by the CPT method has a good long-term stability. [ABSTRACT FROM AUTHOR]

Metal sulfide nanoparticles are synthesized for their biomedical applications, including cancer drug targeting. This paper reports a novel nanocomposite made of praseodymium sulfide nanoparticles and poly-cyclodextrin. The praseodymium sulfide nanoparticles were synthesized hydrothermal, autoclaving the nitrate precursors at 150 °C for 18 hours. The material is characterized using XRD and shows an orthorhombic crystal system with high crystallinity. The size and morphology of the nanomaterial were optimized. The material shows a rod-shaped morphology, as seen in the TEM image, with 150 ± 3 nm length and 25 ± 5 nm width. Particle size analysis supports this size range. The colloidal particles were stable in the aqueous medium without precipitation at neutral pH. The elements in the material in the polymer-coated form and their electronic states are studied by X-ray photoelectron spectroscopy. Thermogravimetry confirms that the material contains about 18.5% of the weight of the polymer. The material has an observable magnetic property at room temperature due to the praseodymium element. The UV–vis–NIR absorption spectrum of the material shows a long absorption range that extends to 1200 nm. The drug 5-fluorouracil is encapsulated in the nanoparticles through host: guest association, and its release profile is analyzed. The release is modulated at a slightly acidic pH, indicating the pH-tunability. The nanoparticles and 5-fluorouracil were taken in the w/w ratio of 2:1 (2/1 mg in 1 mL of deionized water). Further, the in vitro anticancer activity of the drug-encapsulated material is screened on breast cancer and non-cancerous cell lines. The IC 50 values are reported, and the advantageous properties of the material as drug carriers are discussed. • Drug carrier nanorods are designed using praseodymium sulfide and poly-cyclodextrin. • The nanoparticles are weakly magnetic with low saturation. • It shows a long tail absorption band that extends up to the NIR-II wavelength range. • The encapsulated 5-fluorouracil is released continually for more than 10 days. • Drug-containing Pr2S3 nanoparticles are selectively active on MCF-7 cell lines. [ABSTRACT FROM AUTHOR]

Herein we report, an efficient red-emitting phosphor Ca 3 Ga 4 O 9 :Eu3+ (Eu3+: CGO) was synthesized via a conventional solid-state reaction technique. The physicochemical properties of the given oxide phosphors were investigated in terms of structural, elemental, compositional, and optical characteristics. The XRD study indicates that the compound CGO and Eu3+: CGO have been crystallized in an orthorhombic crystal system with the space group of Cmm2. The nature of the oxidative state of the elements and their compositional ratios were demonstrated by the XPS and EDS studies. The SEM analysis of the phosphor samples reveals micro flakes embedded in rod-like morphology. UV–Visible diffuse reflectance studies were performed to study the optical properties of the oxide phosphors. The optical energy gap value has been calculated using Kubelka-Munk equations and the values have a reducing trend due to the addition of the Eu3+ ion. The photo-emissive properties of the Eu3+ doped samples were illustrated by the PL analysis with the excitations of 465 nm and 394 nm (7F 0 -5D 2 and 7F 0 -5L 6) respectively. The photometric (color coordinates, color purity, and correlated color temperature) parameters were also calculated. The Eu3+ doped samples show a high color purity within the range of 96.75–98.71%. The correlated color temperature (CCT) was also computed from the calculations which have the values from 1819 K to 1898 K. These results depict that the prepared Eu3+ ions doped oxide phosphor will be an efficient red-emitting candidate for white LED application. [ABSTRACT FROM AUTHOR]

The Ba 3 Y 2– x Er x (BO 3) 4 (х = 0.01, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3) phosphors were obtained by crystallization from a melt. The Ba 3 Y 2 (BO 3) 4 crystal structure was refined from single crystal X-ray diffraction data to R = 0.037. Its anisotropic atomic displacement parameters for all atoms were refined for the first time. The borate crystallizes in the orthorhombic crystal system, space group Pnma with unit cell parameters a = 7.673(1), b = 16.44(1), c = 8.977(2) Å, V = 1132.3(3) Å3, Z = 4. These phosphors are isotypical to those of the A 3 M 2 (BO 3) 4 (A = Ca, Sr, Ba, M = Ln , Y, Bi) family. The crystal structure contains the isolated BO 3 triangles, two general and a special one independent crystallographic sites for large cations, which are disordered over sites. Thermal behavior of Ba 3 Y 2 (BO 3) 4 was investigated by high-temperature X-ray powder diffraction and thermal expansion coefficients are calculated in a wide temperature range. An inflections of temperature dependencies of the unit cell parameters is observed in a range 600–740 °C. Luminescence spectra, excitation and kinetic curves of the Ba 3 Y 2 (BO 3) 4 :Er3+ series are reported. A maximum luminescence intensity is observed for the x = 0.1 sample. According to vibrational spectroscopy data no structural changes upon activation of the Ba 3 Y 2 (BO 3) 4 matrix with the Er ions are observed. • Novel Ba 3 Y 2 (BO 3) 4 :Er3+ phosphors are prepared and characterized. • Thermal behavior of Ba 3 Y 2 (BO 3) 4 is investigated over wide range of temperatures. • The optimum doping concentration of Ba 3 Y 2 (BO 3) 4 :Er3+ was determined to be 5 at.%. • Discussion on expansion of A 3 M 2 (BO 3) 4 (A = Ca, Sr, Ba, M = Ln , Y, Bi) borates is given. [ABSTRACT FROM AUTHOR]

Nanostructured copper oxide thin films were grown by the chemical spray pyrolysis (CSP) technique. Utilizing a homemade spray pyrolysis method, thin films are created. This work investigates the role of gamma ray and ultraviolet ray irradiation on the optical properties of copper oxide thin films(CuO) prepared. In this framework, used different substrate temperatures 300 °C, 350 °C, and 400 °C for the layers were grown on glass for the prepared CuO thin films. UV–visible spectrometer, field emission scanning electron microscopy (FE-SEM) and X-ray diffraction patterns(XRD) measurements were all used to characterize the samples. The UV–visible spectroscopy showed a decrease in the absorbance and the optical band gap of CuO thin films with the increase in the higher substrate temperatures before irradiation. Additionally, surface plasmon resonance peaks (λ SPR) were observed at 329 nm. FE-SEM images revealed spherical-like shapes with an average diameter range of 48 nm,56 nm and 62 nm for 300 °C, 350 °C, and 400 °C, respectively. An analysis of X-rays revealed that CuO thin films contained the crystallographic planes of a monoclinic and an orthorhombic crystal system. Also, when samples were exposed to gamma and UVC radiation, the absorbance intensity of CuO thin films increased, but the optical band gap decreased. • CuONPs films were exposed to γ-radiation source ranging from 0 to 10 kGy. • UV and gamma radiation increased the absorption of CuO NPs. • After irradiating with gamma and ultraviolet rays the optical energy gap is a decrease in the values of for all samples exposed. • Enhanced properties of CuO after irradiation make it suitable for use in photovoltaic devices and optoelectronic applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • Solution growth approach was used to grow a DLFTH single crystal. • DLFTH crystals shows orthorhombic crystal system with centrosymmetric space group of Pbcn. • The crystal possesses suitable mechanical strength for device fabrication. • Physicochemical properties of DLFTH suggest its suitability for the NLO applications. In this work reports on the growth and characterization of semiorganic NLO single crystal of DiLithium Fumarate TetraHydrate (DLFTH) using a slow evaporation technique. The crystal structure was an orthorhombic crystal system with the centrosymmetric space group Pbcn, as demonstrated by single crystal X-ray diffraction (SCXRD) investigations. The UV–Vis-NIR spectrum is used to derive optical parameters, such as the lower cut off wavelength (277 nm) and optical energy band gap Eg = 4.98 eV. DLFTH crystals belongs to hard material category using Vickers microhardness test. From NLO studies, the nonlinear optical parameters were studied, such as the nonlinear refractive index (n 2), absorption coefficient (β) and third order NLO susceptibility (χ3). The crystal has the properties of saturable absorption and self-defocusing nature. Third order NLO susceptibility (χ3) were found to be 4.14384 × 10-10 esu. The higher χ3 number is due to the presence of hydrogen bonds between C-H-O and O-H-O atoms. Therefore, we confirm that it's applicability for optical device applications. [ABSTRACT FROM AUTHOR]

• A convenient and facile synthesis of carbazate based imines (a and b) were accomplished by refluxing t‑butyl/ethyl carbazate with furaldehyde in ethanol. • The presence of pi...pi and CH...Pi stacking interactions are distinguishing characteristic of crystal packing in both target compounds. • Hirshfeld surface analysis was also applied to discern the intermolecular interactions. • A theoretical foundation for the logical design of new carbazate compounds as substrate inhibitors for Harmone-sensitive lipases is provided by the docking data. A convenient and facile synthesis of tert‑butyl (E)-2-(furan-2-ylmethylene) hydrazine-1-carboxylate (a) and ethyl (E)-2-(furan-2-ylmethylene) hydrazine-1-carboxylate (b) were accomplished by refluxing t‑butyl/ethyl carbazate with a furaldehyde in solvent ethanol. The interactions between and within two synthesised imine compounds were characterised and identified by the utilisation of spectroscopic techniques in conjunction with X-ray crystallography and theoretical computations. Compound a crystallises in orthorhombic crystal system with Pbca space group, while as compound b crystalizes in monoclinic crystal systems with space groups Cc. The presence of CH...π stacking and π...π stacking interactions are distinguishing characteristic of crystal packing in both target compounds. Their solid-state behaviour was also studied using Hirshfeld surfaces. Crystal packing motifs were investigated with the aid of Hirshfeld surface fingerprint plots. Furthermore, investigations related to calculations of the molecular electrostatic potential and frontier molecular orbital (highest occupied-lowest unoccupied) were carried out for the optimised structure. Finally, Hormone-sensitive lipase (HSL) (PDB-ID 6KEU) protein was used to conduct molecular docking investigations of compound a and b. [Display omitted] [ABSTRACT FROM AUTHOR]

• LVIA single crystals were grown by slow evaporation method. • The optical direct bandgap energy was found to be 5.43 eV. • The SHG efficiency of crystal was 0.89 times that of KDP. A nonlinear optical single crystal of L-Valine Itaconic Acid (LVIA) was grown at room temperature from an aqueous solution by using the slow evaporation method. The grown crystal was undergone X-ray diffraction investigation, which confirm that the crystal belongs to orthorhombic system with the non-centro symmetric P bca space group. This single crystal contains several functional groups, according to FTIR spectroscopic analysis there were identified. By analyzing the crystal's UV–visible spectrum, based on its optical transparency this crystal may use for optoelectronic device manufacturing. The emission happens at 553 nm wavelength, according to the photoluminescence spectrum. Thermo gravimetric and differential thermal analytical studies helps us to measure title crystal melting point and thermal stability. At various temperatures, the dielectric property of the crystal was found out. The Kurtz-powder method has been used to study the phenomenon of Second Harmonic Generation (SHG) in the crystal. [ABSTRACT FROM AUTHOR]

Pure and Cr doped L-asparagine monohydrate (LAM) single crystals were grown by evaporation controlled solution growth technique. SCXRD, Hirshfeld surface and fingerprint plot were performed for grown crystals. High transmittance, increase in optical bandgap and hardness were observed as result of Cr doping. Therefore, Cr doping makes LAM a better candidate for device fabrication and optoelectonics applications. [Display omitted] • Effect of Cr doping in LAM crystal grown by solution method was investigated. • High transmittance and lower cutoff wavelength were observed in UV–Vis analysis. • Intermolecular interactions were investigated by Hirshfeld surface analysis. • Cr doping has changed the 'soft' nature of crystal to 'hard' nature. • Pits were created on smooth surface of pure crystal due to Cr addition. Pure and chromium (Cr) doped L-asparagine monohydrate (LAM) single crystals were grown by using evaporation controlled solution growth technique. XRD analysis confirmed the orthorhombic crystal system with space group P2 1 2 1 2 1 of grown crystals. Cr-incorporation decreased the cell parameters and unit cell volume of the crystals. Intermolecular interactions were analysed through Hirshfeld and fingerprint studies. SEM analysis showed the appearance of pits on the smooth surface of pure crystal due to Cr-addition. UV–Vis analysis showed high transparency, low cut-off and direct band gap of 5.42 eV and 5.51 eV for pure and Cr doped crystals, respectively. Fundamental functional groups were identified by FTIR and Raman spectroscopy. The thermal stability and melting point of the crystals were investigated using TGA/DSC analysis. The dielectric constant for doped LAM was increased to 44 as compare to dielectric constant of pure crystal which was 32. Both crystals showed low dielectric loss, having values 0.04 and 0.006 for pure LAM and doped crystals, respectively. In Vickers microhardness test, Cr doping was found to change the nature of pure LAM crystal from 'soft' to 'hard' as Meyer's index changed from 2.48 to 1.24. [ABSTRACT FROM AUTHOR]

[Display omitted] • SSY dye makes a different pattern in ZTS crystal from the other reported dye-doped single crystals. • The optical bandgap and other optical constants are enhanced in SSY-dyed ZTS crystals. • The coefficient d 33 of piezoelectricity is enhanced in the dyed ZTS single crystal. • The mechanical strength of ZTS crystal has improved after the inclusion of SSY dye molecules. • SSY dye improves the dielectric nature of ZTS crystal. Organic dye can induce positive changes in optical, mechanical and electrical properties of semi-organic single crystals. Single crystals of pure and 0.01 mol% SSY dye doped ZTS are grown from a slow evaporation solution technique. The structural properties of pure and SSY-dyed ZTS crystals are characterized using SCXRD and PXRD, confirming the maintenance of crystallinity and incorporation of dye molecules within the host lattice of ZTS crystal. Both ZTS crystals belong to orthorhombic crystal system with space group Pca2 1. The refined lattice parameters and cell volume of present pure ZTS crystal are a = 11.1723 Å, b = 7.7989 Å, c = 15.5357 Å, α = β = γ = 90°, V = 1353.6762 Å3. The intensity of all Raman peaks in ZTS is enhanced by the incorporation of dye. Optical spectroscopic UV–visible and photoluminescence techniques highlight the comparative studies of light absorption, energy bandgap, optical constants and fluorescence emission. An increment of 0.05 eV in optical bandgap is observed in dyed ZTS. The dielectric properties with variation in frequency range (23 Hz–10 MHz) at different temperature range (30–100 °C) are evaluated through impedance spectroscopy, showing an increase in dielectric constant around 15 % and reduction in dielectric loss, indicating potential for improved performance in electronic applications. A significant enhancement is observed in the piezoelectric coefficient (d 33) in dyed ZTS single crystals. The d 33 value of ZTS is increased from 2.75 to 2.95 pC/N by the doping of organic dye. Vickers micro-hardness tester is used to know the mechanical strength through micro-indentation, which illustrated an increase in the hardness nature of dyed ZTS single crystals. These findings provide a foundation for the future development of ZTS-based materials for technological applications, offering a promising route for the advancement of functional materials in the domain of piezoelectric and optoelectronic technologies. [ABSTRACT FROM AUTHOR]

Two novel lanthanide based two-dimensional metal–organic framework (MOF) compounds [Tb(NDC)(NO 3)(DMA) 2 ] n (MOF- 1) and [Ho(NDC)(NO 3)(DMA) 2 ] n (MOF- 2) [H 2 NDC= 2,6-naphthalenedicarboxylic acid and DMA = N, N -dimethylacetamide] have been synthesized through solvothermal route and structurally characterized. MOFs feature a "paddle-wheel" (PW) type core building units which are constructed via carboxylato oxygen coordinated to lanthanide atoms. Paddle-wheel cores are interconnected to each other to give rise to layered network structure in both the cases. 2D lanthanide based MOFs consist of paddle-wheel building block are rare in the literature. Notably, both MOF- 1 and MOF- 2 are capable to catalyze O-arylation reaction efficiently under heterogeneous medium. [Display omitted] Two novel lanthanide based two-dimensional metal-organic framework (MOF) compounds [ Tb (NDC)(NO 3)(DMA) 2 ] n (MOF- 1) and [Ho(NDC)(NO 3)(DMA) 2 ] n (MOF- 2) [H 2 NDC=2,6-naphthalenedicarboxylic acid and DMA=N, N -dimethylacetamide] have been synthesized following solvothermal route and structurally characterized. Structural analysis reveals that both the compounds are crystallized in the orthorhombic crystal system with space group Pbca. MOFs feature a "paddle-wheel" (PW) type core building units which are constructed via carboxylato oxygen coordination with lanthanide atoms. 2D lanthanide based MOFs consist of paddle-wheel building block are rare in the literature. MOF- 1 and MOF- 2 possess an octa-coordinated metal center. Apart from carboxylato groups, oxygen atoms of DMA and NO 3 − ions are also coordinated to metal centers. Paddle-wheel cores are interconnected to each other to give rise to layered network structure in both the cases. 2D layers are propagated parallel to bc plane and layers are stacked one upon another along the crystallographic a axis. Notably, both MOF- 1 and MOF- 2 are capable to catalyze O-arylation reaction efficiently under heterogeneous medium. However, amongst them, catalytic efficacy of MOF- 1 towards O-arylation reaction is found to be better than that of MOF- 2. [ABSTRACT FROM AUTHOR]

• High yield synthesis of tert -butyl (4-ethynylphenyl)carbamate. • Complete characterization by NMR, FTIR, HRMS and UV–vis. • Unequivocal assignment of 1H and 13C NMR by 2D-NMR, HMQC and HMBC. • Single crystal x-ray shown an orthorhombic crystal system P2 1 2 1 2 1. • The Grimme, Wiberg and Hirshfeld surface tools were applied. Structure and conformation of tert -butyl(4-ethynylphenyl)carbamate, the compound combining carbamate and alkyne parts within the molecule, were studied using single X-ray diffraction analysis, NMR, FTIR and UV–vis spectroscopies. For unambiguous assignment of the signals 1H and 13C-APT-NMR, HMQC and HMBC-NMR experiments were realized. The compound crystallized in orthorhombic crystal system, displaying N H O hydrogen bonds and C H-π interactions. The X-ray structure has been recreated by means of theoretical calculations in order to assess the proposed arrangement and discuss the source of the intra and intermolecular relationships. The use of Grimme, Wiberg and Hirshfeld surface tools were applied to have a good confirmation of the presence and importance of hydrogen bonds. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Crystal structure of Ba 2 Lu 5 O 2 (BO 3) 5 is refined by the Rietveld method. • The structure is described in terms of cation- and oxo-centered polyhedra. • Thermal behavior of the oxoborate is investigated over a wide range of temperatures. • Anisotropy of thermal expansion is explained based on crystal structure data. Ba 2 Lu 5 O 2 (BO 3) 5 borate was prepared using a high-temperature multi-step solid-state reaction synthesis. Its crystal structure was first refined by the Rietveld refinement using X-ray powder diffraction data (at 25 °C). It crystallizes in the orthorhombic crystal system (Pbcn) with unit cell parameters a = 17.31669(3), b = 6.55523(3), c = 12.84820(5) Å, V = 1458.463(2) Å3, Z = 4. The structure can be described as a heteropolyhedral framework composed of distorted boron- and lutetium-oxygen polyhedra. The Ba2+ atoms are in cavities of the framework. A static disorder exists in the structure due to an occupation of the M (1) and M (2) (M = Ba2+, Lu3+) sites in parallel by the Ba2+ and Lu3+ atoms. There are vertex- and edge-sharing oxo-centered [O(7) M 4 ] n+ tetrahedra in the structure that form infinite [O 2 M 5 ] n+ isolated single chains elongated through the c axis. A thermal behavior of Ba 2 Lu 5 O 2 (BO 3) 5 was investigated by high-temperature X-ray powder diffraction over the temperature range of 25–1000 °C. No phase transitions occur in the range investigated. Degree of the thermal expansion anisotropy decreases with the temperature increase (Δ max = 0.52 at 25 °C and 0.16 at 1000 °C), while the volume expansion increases (α V = 26.8 and 36.8 × 10−6 °C−1 at 25 and 1000 °C, respectively). The anisotropy of the expansion is described in comparison with the crystal structure of Ba 2 Lu 5 O 2 (BO 3) 5. [ABSTRACT FROM AUTHOR]

[Display omitted] • Good quality single crystals of tetrabromo zincate (II) piperazinium in an orthorhombic system with P2 1 2 1 2 1 were grown. • Metal–ligand coordination, structural properties and hydrogen bonds are discussed. • TBPZ crystal is thermally stable up to 305 °C. • SHG efficiency of the TBPZ is 1.5 times that of KDP crystal. Single crystals of non-centro symmetric inorganic–organic hybrid material, tetrabromozincate(II) (Piperazinium) [TBZP] have been investigated by the combined approach of the experimental and computational methods. A re-determination of crystal structure of the title compound crystal grown by slow evaporation method and the solid-state properties of the crystal was studied. Single-crystal X-ray diffraction analysis shows that the compound crystallized in the orthorhombic crystal system with non-centrosymmetric space group P2 1 2 1 2 1. The title compound structure is made up of isolated [ZnBr 4 ]2- anions and piperazinium [C 4 H 12 ]2+ cations linked together by N-H•••Br hydrogen bonds. The existence of the functional group in the produced molecule is demonstrated by the infrared spectra. The UV–Vis-NIR analysis indicates that the synthesized crystal exhibits good transparency between 230 and 1100 nm in wavelength range. The thermal properties of the formed crystal were determined using thermogravimetric measurements. The Kurtz and Perry method was used to calculate the second-order harmonic generating efficiency, which came out to be 1.5 times greater than KDP. The solid-state density functional theory computations have been adapted with the B3LYP/LanL2DZ level and extensively investigated. [ABSTRACT FROM AUTHOR]

High-Temperature Superconductors Bi 1. 6 Pb 0. 4 Sr 2 Ca 2 Cu 3 O 10 + δ samples doped with Sm 2 O 3 nanoparticles in different quantities (0.00, 0.02, 0.04 and 0.06), were synthesised. Solid state feedback technique was used to prepare the samples and then characterised. The morphology and structure of the specimens were deployed by scanning electron microscopy (SEM) and X-ray diffraction (XRD) examination. The spectroscopy of the energy dispersive X-ray (EDX) experiment was utilised to obtain the elemental composition of the samples. Resistivity versus temperature measurement in DC mode was employed to estimate the critical transition temperature of each sample. XRD with the Rietveld refinement process revealed that Bi2223 and Bi2212 stages exist mutually in specimens with orthorhombic crystal systems. The lowest percentage of volume fraction associated with the Bi2223 phase belonged to the sample with x = 0. 06 nanoparticle samarium doped. It was detected that with rising samarium content the volume division of the Bi2223 phase decreases but the Bi2212 stage increases compared with the pristine specimen. SEM showed that the shrinkage of grain size occurs when the amount of nano-sized Sm was added to x = 0. 02 sample with lower inter-coupling among superconducting granules. This effect might be verified by SEM and TEM images. EDX exhibited some peaks related to Sm and other elements of the Bi2223 structure. These patterns confirm that all elements associated with the compounds were introduced into the Bi2223 matrix. The critical temperatures such as T c o n s e t , T c P e a k and T c z e r o decreased for Sm doped samples compared with the pure sample. Adding Sm 2 O 3 nanoparticles causes rising calculated density and hole carrier concentration. These outcomes can be interpreted as the allocation of additional positive charges to the CuO2 planes. It is worth mentioning that the superb properties such as high-Tc, high Jc, strong flux pinning, and good thermal stability, for Bi2223 and high breakdown electric field, high dielectric constant, and large bandgap for Sm2O3 are the issues to motivate the author to dope Bi2223 with Sm2O3 NPs. In brief, the electrical, mechanical and structural properties of Sm2O3 NPs doped Bi2223 play the main role in the applications, which drive the investigations to emphasise the synthesis of superconducting samples. [Display omitted] • High-temperature Bi2223 superconducting ceramics doped with Sm 2 O 3 nanoparticles were synthesised. • By inserting the Sm 2 O 3 NPs content Bi2223 phase was reduced and altered gradually to Bi2212 phase. • Dislocation density raised for x = 0. 02 add-on then decreased with the cumulative Sm substance. • T c o n s e t , T c P e a k and T c z e r o decreased with the doping of Sm 2 O 3 NPs. • By rising Sm 2 O 3 NPs hole carrier concentration, h c c increased compared to the pure sample. [ABSTRACT FROM AUTHOR]

• Single crystal XRD of PZ-PSBA crystalline salt was studied. • The Hirshfeld surface 3D visualisation was used to analyse the intermolecular interactions of PZ-PSBA. • Differential scanning calorimetry and thermogravimetric analysis (TGA-DSC) were used to investigate the thermal properties and decomposition behaviour of the crystalline salt. • DFT calculations predicted the chemical properties and reactivity of PZ-PSBA. • Antibacterial inhibitory capabilities and promising activity of PZ-PSBA against the human cervical cancer cell line was exhibited. In this investigation, the target crystalline salt was synthesized by combining 4-phenyl sulfanyl butanoic acid (PSBA) and piperazine (PZ). The process encompassed experimental methodologies, such as Powder X-ray Diffraction (PXRD),Single Crystal X-ray Diffraction (SCXRD), Nuclear Magnetic Resonance (NMR), Infrared Spectroscopy (IR),Thermogravimetric Analysis and Differential Scanning Colorimetry (TGA-DSC), as well as theoretical analyses of the synthesized compound.The crystalline salt was successfully synthesized via the solvent evaporation method at room temperature.PZ-PSBA has an orthorhombic crystal system with space group Pbca and unit cell parameters a = 7.4357(10)Å, b = 9.4853(12)Å, c = 34.299(5), and α=β=γ=90°. We employed the B3LYP functional with 6–311++ G (d, p) as a basis set to geometrically optimize the molecular structure using Density Functional Theory (DFT).The synthesized material inhibits the human colon cancer cell line HT-29, the human lung adenocarcinoma cell line A549, and the human gastric cancer cell line MKN45, with substantial biological effects that have been demonstrated to be effective. According to in vitro and in sillico anticancer studies, PZ-PSBA has better activity against the human cervical cancer cell line (HeLa) and in bioinformatics analysis. PZ-PSBA suppressed pathogenic strains better than its parent chemical and can thus be suggested for the treatment of bacterial infections. [Display omitted] [ABSTRACT FROM AUTHOR]

Picric acid (PA) – polymethyl methacrylate (PMMA) nanofibers were synthesised using electrospinning technique by optimising all the required parameters. The nonlinear optical behaviour of the synthesised nanofibers was investigated along with their preliminary characterisations like morphological, structural, thermal, mechanical, dielectric and linear optical studies. The nanofibers with average diameter around ∼800 nm, were found to crystallise in Pca2 1 space group under the orthorhombic crystal system. The incorporation of Picric acid nanocrystals inside the PMMA nanofibers enhanced their tensile strength. Second harmonic generation imaging of picric acid embedded PMMA nanofibers was done by nonlinear microscopy and the emission was confirmed by power dependence as well as Kurtz – Perry powder technique. Nonlinear absorption studies by Z – scan technique were conducted with a Q – switched Nd: YAG laser and the nanofibers exhibited reverse saturable absorption nature at all the input intensities (0.616 × 1012 W/m2, 1.23 × 1012 W/m2 and 2.46 × 1012 W/m2) and the value of the nonlinear absorption coefficient increased corresponding to an increase in input intensity (0.98 × 10−10 m/W, 1.39 × 10−10 m/W and 1.61 × 10−10 m/W) owing to a sequential two photon absorption. Using the transmittance data optical limiting properties of the nanofibers were also analysed and the limiting threshold values (1.92 × 1012 W/m2, 1.80 × 1012 W/m2 and 1.54 × 1012 W/m2) at respective intensities were extracted. The low optical limiting threshold obtained in the present case confirms that picric acid – PMMA nanofibers can be an assured contender as optical limiters in laser safety devices. • Synthesis of Picric acid (PA) - PMMA nanofibers by electrospinning technique. • Enhancement in the tensile strength of the nanofibers due to PA incorporation. • Confirmation of SHG emission by nonlinear microscopy and Kurtz Perry technique. • Z-scan technique was used to investigate its nonlinear absorption properties. • Sample showed RSA behaviour, thus can be used for optical limiting applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • Crystal structure analysis reveals an orthorhombic crystal system for 1-(carboxymethyl)cyclohexyl methanaminium dihydrogenphosphate. • The presence of phosphate units enhances stability due to structural robustness, while organic components introduce flexibility and specific reactivities. • Integration of inorganic units into conjugated structures impacts electron behavior, offering potential applications in optical nonlinearity. • Hirshfeld surface analysis reveals specific interaction types within the molecules, highlighting H•••H (53.8%), O•••H (42.9%), and O•••O (2.2%) contributions. • Void volume calculations reveal a lack of substantial cavities in the crystal, with electron density exhibiting openness in regions of interspecies approaches. The investigation into the crystal structure of 1-(carboxymethyl)cyclohexyl methanaminium dihydrogenphosphate endeavors to unravel the intricate molecular interactions at play. Utilizing Hirshfeld surface analysis, we delineate the specific types of interactions within the molecules. Fingerprint plots and molecular surface contours (dnorm, di, and de) vividly illustrate the proportional contributions of H...H (53.8%), O...H (42.9%), and O...O (2.2%). Further characterization through FTIR and UV–Vis spectroscopy enhances our comprehension. In contrast, the molecular arrangement's reinforcement stems from the N H... O interaction, leading to a linear chain. Through FTIR and FT-Raman experiments, we discern functional groups, contrasting experimental results with theoretical values. Mulliken atomic charges are meticulously examined, indicating reduced reactivity and heightened stability across diverse environments. Exploration of energy gaps in HOMO-LUMO and Density of States (DOS) spectra reveals coherence, supported by Natural Bond Orbital (NBO) Analysis, accentuating the equilibrium in energy during donor and acceptor transitions. This holistic approach enriches our understanding of the structural intricacies and stability factors inherent in the examined compound. [ABSTRACT FROM AUTHOR]

Novel NaAGeO 4 (A = Sm, Y) ceramics with olivine structures were prepared and characterized. The phase composition, microstructural evolution, and densification behavior of the ceramics were investigated. The NaAGeO 4 (A = Sm, Y) ceramics possessed a single orthorhombic crystal system with Pbn21 and Pnma space groups. The NaSmGeO 4 ceramics had dense grains, clear boundaries, and low sintering temperatures, whereas a relatively wide range of sintering temperatures were feasible for the NaYGeO 4 ceramics. The NaSmGeO 4 ceramic material sintered at 1025 °C possessed excellent performance-related parameters, i.e., Q × f = 31,281 GHz, ε r = 6.29, and τ ƒ = −48.3 ppm/°C, whereas those for the NaYGeO 4 ceramic material were Q × f = 32,646 GHz, ε r = 6.74, and τ ƒ = −39 ppm/°C at 1200 °C. Furthermore, doping the NaYGeO 4 ceramic material with CaTiO 3 to obtain 0.12CaTiO 3 -0.88NaYGeO 4 yielded a τ ƒ value close to zero (−3 ppm/°C). The results demonstrate that NaAGeO 4 (A = Sm, Y) ceramics have substantial potential for application in microwave devices. [ABSTRACT FROM AUTHOR]

Homogeneous thin films of Molybdenum oxide (MoO 3) were grown on quartz and glass substrates using the thermal evaporation method. XRD results showed that the MoO 3 powder has a polycrystalline structure with an orthorhombic crystal system whereas the MoO 3 thin films have amorphous nature. SEM images showed that the MoO 3 thin films have a nearly uniform surfaces with worm-like shape grains. The film thickness influences on the linear and nonlinear optical characteristics of MoO 3 thin films that were examined using spectrophotometric measurements and from which, the linear optical constants of the MoO 3 thin films were estimated. The electronic transition type was determined as a direct allowed one. The values of the optical band gap were obtained to be in the range of 3.88–3.72 eV. The dispersion parameters, third-order nonlinear optical susceptibility, and the nonlinear refractive index of the MoO 3 thin films were determined and interpreted in the light of the single oscillator model. The temperature dependence of the DC electrical conductivity and the corresponding conduction mechanism for the MoO 3 films were investigated at temperatures ranging from 303 to 463 K. [ABSTRACT FROM AUTHOR]

• A convenient and facile synthesis of 4-bromo aniline based imines (b-d) is accomplished by refluxing 4-bromo aniline with differently substituted aromatic aldehydes in ethanol. • The presence of halogen bonding, Pi...Pi and CH...Pi stacking interactions are distinguishing characteristic of crystal packing in all target compounds. • Hirshfeld surface analysis was also applied to discern the intermolecular interactions. • A theoretical foundation for the logical design of target compounds as possible antifungal agents is provided by the docking data. A convenient and facile synthesis of (E)-N-(4-bromophenyl)-1-phenylmethanimine (b), (E)-N-(4-bromophenyl)-1-(2,4-dinitrophenyl) methanimine (c) and (E)-4-(((4-bromophenyl)imino) methyl)-2-methoxyphenol (d) was accomplished by refluxing 4-bromo aniline(a) with an appropriate aldehyde in solvent methanol. X-ray crystallography, theoretical computations, and spectroscopic techniques were utilized to describe and detect interactions between and among various groups of synthesized imines (b-d). Compound b-d crystallize in monoclinic crystal systems with space groups Pnma, P21, P21/c, and P21/c, respectively, whereas compound a crystallize in orthorhombic crystal systems. To identify the intermolecular interactions, Hirshfeld surface analysis was also used, emphasizing the importance of hydrogen bonding, van der Waals forces, and the impact of substituents. Hirshfeld surface fingerprint plots were used to study crystal packing motifs. Energy frameworks examined the electrostatic energy input that stabilizes solid state structures. Additionally, studies pertaining to the optimization of the structure, frontier molecular orbital (highest occupied–lowest unoccupied) and molecular electrostatic potential calculations were conducted. Lastly, using the membrane protein of the naturally occurring fungus Candida albicans SC5314, molecular docking investigations of compounds a–d were conducted (PDB-ID 7RJE) [ABSTRACT FROM AUTHOR]

• This study employs experimental and computational methods to comprehensively analyze N '-benzylbenzohydrazide (NBBH). • Single crystal X-ray diffraction unveiled the three-dimensional structure and non-covalent interactions, forming the basis for extensive molecular frameworks. • Density functional theory studies, explored the NBBH's electronic structure, and charge transfer properties. • Discussions on reorganization energy provide crucial insights into the stability and conductivity of NBBH. This study presents a comprehensive structural analysis of N'-benzylbenzohydrazide (NBBH) using experimental and computational techniques, shedding light on its non-covalent interactions and charge transfer dynamics. Single crystal X-ray diffraction studies confirm the three-dimensional molecular structure with high precision, revealing an orthorhombic crystal system and non-planarity of the NBBH molecule. Supramolecular interactions, including hydrogen bonds and short intermolecular interactions, are investigated, forming the basis for the assembly of molecular entities into extensive frameworks. Hirshfeld surface analysis provides insights into the intermolecular interactions in the crystal system, with the visualization of hydrogen bonds and short contacts. Energy framework analysis further explores pairwise interaction energies, emphasizing the role of dispersive forces in stabilizing the crystal lattice. Density functional theory studies, including molecular orbital analysis and global chemical reactivity descriptors, offer a deeper understanding of the electronic structure, redox potential, and charge transfer properties of NBBH. Natural bond orbital analysis reveals the charge transfer mechanism within the 1D Hydrogen-Bonded Organic chain, highlighting hyperconjugative interactions contributing to the stabilization of the molecule. Non-covalent interaction analysis using the Reduced Density Gradient method visualizes intra and intermolecular interactions, providing valuable insights into the formation and stability of the 1D network chain in the crystal structure of NBBH. Reorganization energy is discussed in the context of electron and hole transfer processes, emphasizing its importance in understanding the charge transfer dynamics within the molecular framework. The observed inverse relationship between reorganization energy and charge mobility contributes a key insight into the stability and conductivity of the material. The electron charge density distribution analysis, provides a detailed spatial distribution of electrons within the NBBH molecule. The findings have implications for understanding the molecular properties and potential applications of NBBH in various fields. [Display omitted] [ABSTRACT FROM AUTHOR]

• This manuscript highlights the effect of different ortho/para functionalities on the behavior of 6 novel tertiary‑butyl carbazate based imine derivatives in the solid-state. • Dominant structure-directing motifs are C H...Pi and pairwise O···H interactions. • Hirshfeld surface analysis was also applied to discern the intermolecular interactions, highlighting the significance of hydrogen bonding, van der Waals forces, and the influence of specific substituents. • Using the quantum theory of atoms in molecules and non-covalent interaction methods, hydrogen bonds and other weak interactions were examined. A convenient and facile synthesis of (E)-Tert‑butyl 2-(4-methoxybenzylidine) hydrazine carboxylate(a), (E)-Tert‑butyl‑2-benzylidene hydrazine carboxylate(b), (E)-Tert‑butyl‑2-(2-nitrobenzylidene) hydrazine carboxylate(c), (E)-Tert‑butyl‑2-(2-bromobenzylidene) hydrazine carboxylate(d), (E)‑tert‑butyl 2-(4-chorobenzylidene) hydrazine carboxylate(e) and (E)-Tert‑butyl‑2-(4-nitrobenzylidene) hydrazine carboxylate(f) were accomplished by refluxing t‑butyl carbazate with an appropriate aldehyde in ethanol. In-depth spectroscopic methods combined with X-ray crystallography and theoretical calculations were used to characterize and identify interactions between and within different groups of t‑butyl carbazate based imines(a-e). Compound a, b and e crystallizes in orthorhombic crystal system with Pca21space group, while as compound c, d and f crystallizes in monoclinic crystal system with P21/c space group. For compounds a-f the dominant structure-directing motif is a pairwise O···H interaction between carbonyl oxygens with hydrazine hydrogen and aromatic hydrogens in the form of NH...O = C and CH...O = C. In addition to this, Pi stacking interactions along with CH...Pi interactions and other short contacts are the defining aspect of crystal packing. Their solid-state behavior was also studied using Hirshfeld surfaces. Hirshfeld surface analysis was also applied to discern the intermolecular interactions, highlighting the significance of hydrogen bonding, van der Waals forces, and the influence of specific substituents. Crystal packing motifs were investigated with the aid of Hirshfeld surface fingerprint plots. Using the quantum theory of atoms in molecules and non-covalent interaction methods, hydrogen bonds and other weak interactions were examined. The key factor forming the hydrogen-bond system is the ability of hydrazine and carboxylate groups to donate and take protons, which ultimately leads to the establishment of interaction networks. [Display omitted] [ABSTRACT FROM AUTHOR]

In this study, a group of submicro BaTiO 3 ceramics ranging from 330 nm to 1.05 μm was successfully prepared by a two-step sintering process and the dependence of electric and mechanical properties on grain size was investigated. By dynamic mechanical analysis (DMA), phase transitions and grain size effects on modulus and internal friction were clearly detected. A clear low-frequency relaxation behavior induced by Debye relaxation was characterized in orthorhombic phase for fine BT ceramics. Furthermore, Arrhenius relationship was applied to theoretically analyze the relaxation peak, for which 90° domain wall motion was considered to be responsible. Another anomaly peak around 70 °C became more obvious after annealing in oxygen atmosphere, which was caused by the surface charge release, the interaction between domain walls and stress, and size effect. [ABSTRACT FROM AUTHOR]

• Cost-effective extraction of bioactive Cathanranthus roseus. • Cathanranthus roseus and urea doped potassium hydrogen phthalate single crystal (KUC) grown by a slow evaporation. • KUC crystals were suitable materials for NLO applications and also efficient materials for anticancer activity. Here we report, KHP is a highly versatile inorganic non-linear optical material with a wide range of applications. We describe the growth of Urea doped KHP (potassium hydrogen phthalate) (KUC) by slow evaporation mediated with Cathanranthus roseus extract. The structural, thermal, optical and nonlinear optical properties of the grown crystals were studied using various characterization techniques. It is evident from SXRD analysis that grown crystals crystallise in an orthorhombic crystal system. The FTIR spectrum clearly shows functional groups in the sample and confirms that there are minimal structural distortions due to extracting doping. UV–Visible Spectroscopy examined KUC's optical characteristics. The structural, spectral, and electrical characteristics of the grown crystals were investigated using SEM, Photo luminance, LDT, and dielectric studies. The TG/DTA analysis explained the crystal's good thermal stability. EDAX was used to determine the results of elemental analysis of KUC. Though the crystal has been utilised in several medical applications, the current investigation reveals that the grown crystal possesses anticancer activity and is ideal against breast cancer (MCF-7 cell line). [ABSTRACT FROM AUTHOR]

[Display omitted] • Triethylaminium picrate (TEAP) crystals were grown using the slow evaporation solution growth method. • The grown crystal is belongs to Orthorhombic crystal system with space group Pca2 1. • The superamolecular characteristic of the TEAP was confirmed by the Hirshfield analysis. FT-IR and Polarized Raman spectral analyses confirmed the presence of different functional groups in the TEAP. • UV–vis–NIR study identified the good optical transmission window and the lower (TEAP) cut-off wavelength. Vickers' microhardness and dielectric study were analyzed. • Thermal (TG, DSC) analyses were used to investigate the thermal behaviour of the material. The Kurtz-Perry powder technique was used to analyze the crystal's nonlinear optical (NLO) property. Triethylaminium picrate (TEAP) crystals were grown using the slow evaporation solution growth method at ambient (35 °C) temperature. Salt was synthesized from Picric acid, and Triethylamine and methanol was used as solvents. The solution was mixed at a 1:1 ratio and evaporated slowly, produced yellow colour single crystal of TEAP with an average dimension of 19 × 8 × 5 mm3. The structure of the compound was determined by single-crystal X-ray diffraction (SCXRD) study, which confirms that the crystal is belongs to Orthorhombic crystal system, and its crystallinity was confirmed by the Bragg peak in the powder X-ray diffraction pattern. The superamolecular characteristic of the TEAP was confirmed by the Hirshfield analysis. CHN elemental analysis confirmed the stoichiometry and chemical composition of the synthesized complex salts. FT-IR and Polarized Raman spectral analyses confirmed the presence of different functional groups in the complex. UV–vis–NIR study identified the optical transmission window and the lower (TEAP) cut-off wavelength. Vickers' microhardness analysis determined the mechanical stability of the grown crystal. Studies of dielectric and AC conductivity were analyzed as a function of frequency. The thermogravimetry (TG) and differential thermal analysis (DTA) techniques were used to investigate the thermal behaviour of the material. The Kurtz-Perry powder technique was used to analyze the crystal's nonlinear optical properties (NLO) and found that its SHG efficiency was 1.5 times higher than that of potassium dihydrogen phosphate (KDP). The results from the obtained characterizations conclude that the TEAP crystal could be useful for NLO applications. [ABSTRACT FROM AUTHOR]

• The unique quaternary (Sb 0.2 Sn 0.8) 0.5 (S 0.9 Se 0.1) 0.5 single crystals were grown using the direct vapour transport method. • Investigation into the effect of Sb and Se doping on optoelectronic properties of SnS crystals. • (Sb 0.2 Sn 0.8) 0.5 (S 0.9 Se 0.1) 0.5 based photodetector offers strong self-powered photoresponse and rapid response times. • Results extensively favour (Sb 0.2 Sn 0.8) 0.5 (S 0.9 Se 0.1) 0.5 crystals for switching and optoelectronic devices. The need to develop electronic systems capable of functioning without an external power source is an utmost priority, especially in the pursuit of self-powered photodetection. Through the direct vapor transport (DVT) method, we have synthesized a single crystal of the quaternary compound (Sb 0.2 Sn 0.8) 0.5 (S 0.9 Se 0.1) 0.5 for self-driven photodetectors. The crystal's elemental composition was ascertained via energy-dispersive X-ray analysis (EDX), along with Field emission scanning electron microscopy (FESEM) provided insight into its surface morphology. The orthorhombic crystal system of the grown sample has been validated by a powder X-ray diffractometer (XRD). The regular spot pattern of SAED and the well-defined sharp peaks observed in the XRD graph collectively indicate the crystal's pronounced crystalline quality. The lattice parameters closely resemble the reported data. A UV–VIS-NIR spectrometer was utilized to deduce a direct optical band gap of 1.49 eV. Raman spectroscopy was used to examine different phonon modes. We analyzed its pulsed photo response by subjecting the grown crystal to different wavelengths and varying intensities of white light at self-biased mode and by applying 1 V bias. Our analysis enabled us to determine favourable photodetection parameters. [ABSTRACT FROM AUTHOR]

Sr 3 (Ti 1- x Sn x) 2 O 7 (x = 0–1.0) ceramics were prepared via a standard solid-state reaction method. X-ray diffraction patterns and Rietveld refinement results indicated a composition induced onset of octahedral tilting when x > 0.2, and the crystal structure transformed in sequence: tetragonal (I 4/ mmm) → coexistence of tetragonal and orthorhombic (I 4/ mmm + Amam) → orthorhombic (Amam). The τ f value could be successfully tuned towards zero and the effects of octahedral tilting on the evolution of τ f value were emphasized. Meanwhile, the role of tolerance factor in tailoring the resultant τ ε of the present ceramics was revealed and compared with the empirical rule for complex perovskites. Qf value decreased monotonously with increasing x , which could be elucidated by the variations of extrinsic parameters and intrinsic dielectric loss extrapolated from the infrared reflectivity spectra. The optimum microwave dielectric properties were achieved at x = 0.8 (ε r = 18.6, Qf = 45,250 GHz, τ f =–14 ppm/oC). [ABSTRACT FROM AUTHOR]

The lead-free dielectric compound Bi(Mg 2/3 Ta 1/3)O 3 (BMT) has been synthesized at high temperature by a low-cost solid-state method. The X-ray diffraction (XRD) technique reveals that the fabricated sample has an orthorhombic crystal system. The scanning electron microscope (SEM) image displays the uniform distribution of grains on the surface of the specimen. The dielectric parameters (permittivity (ε r), and loss tangent (tan δ) are studied over a wide range of temperature (150–500 °C) and frequency (1 kHz–1 MHz). The temperature dependent conductivity plot follows Universal Johnson's power law. The complex impedance and modulus spectrum illustrate the electrical behavior of the compound at various frequency and temperature. The Nyquist spectra show the presence of the effect of grain and grain boundary in the synthesized compound. The grain resistance value declines with the rise in temperature that shows the presence of a negative temperature coefficient (NTCR) behavior in the compound. The complex modulus spectra display the occurrence of the conduction mechanism in the specimen. The reported compound has a relative dielectric constant and loss of 22 × 103 and 1.8 respectively at 1 kHz frequency and 500 °C, thus becoming an efficient applicant for dielectric applications that can operate at higher temperatures. [ABSTRACT FROM AUTHOR]

The 1, 3, 5 - triphenylbenzene (TPB) single crystal has been grown by slow evaporation solution growth method. The lattice parameters of the grown crystal were confirmed using single crystal X-ray diffraction measurement. It shows that TPB single crystal belongs to the orthorhombic system. UV–Vis–NIR analysis reveals that grown crystal has good optical transmittance in the entire visible region. The melting and decomposition points of the grown crystal are 178 °C and 340 °C, respectively. The crystals were subjected to FT-IR and Raman analysis to confirm the various functional groups. Intermolecular interactions of the TPB crystal have been executed through Hirshfeld surface analysis. It is found that H⋯H interactions are the higher interactions (56.9%) in the total Hirshfeld surface of the molecule. Quantum chemical calculations such as optimization of the molecule structure, HOMO-LUMO, natural bond orbital analysis (NBO), Mulliken atomic charge and molecular electrostatic potential were performed using Gaussian 09W software with B3LYP function. The calculated HOMO and LUMO energy values are −6.16 eV and −1.35 eV. The molecule orbital contributions were determined using the total density of states (TDOS). Image 1 • Geometrical parameters are compared with the experimental values. • UV–Vis analysis and thermal stability of the TPB crystal was studied. • Intermolecular interactions are investigated using Hirshfeld surfaces analysis. • First order hyperpolarizability, NBO and MEP were calculated theoretically. [ABSTRACT FROM AUTHOR]

Ba(Fe 1/3 Ti 1/3 W 1/3)O 3 , was successfully prepared by the cost effective mixed oxide reaction method at 1000 °C. Analysis of X-ray diffraction (XRD) data indicates the crystallization of the compound in the orthorhombic crystal system. A dielectric anomaly observed at around 59 °C shifts to the higher temperature side with increase in frequency can be explained by Maxwell-Wagner polarization mechanism, whereas an another anomaly observed at 126 °C can be considered as the ferroelectric to paraelectric transition. The dielectric property was analyzed by modified Cole-Cole relation, and the impedance using Nyquist plot. The activation energy calculated from grain resistance and the relaxation parameters amounts to be 0.54 eV. Analysis of the conductivity curves using the Jonscher's power law suggests OLPT model and CBH model as the dominant conduction mechanism in the ferroelectric and paraelectric phase in the sample. The ferroelectricity of the sample was confirmed by the room temperature P ~ E loop. [ABSTRACT FROM AUTHOR]

In this study, tailoring the microstructures and ferroelectric(FE)/antiferroelectric(AFE) properties of nanoscale ZrO 2 thin films is demonstrated with an intentional introduction of sub-nanometre interfacial layers. The ferroelectricity of ZrO 2 thin films is significantly enhanced by the HfO 2 interfacial layers, while the TiO 2 interfacial layers lead to a dramatic transformation of ZrO 2 from ferroelectricity into antiferroelectricity. The HfO 2 and TiO 2 interfacial layers boost the formation of the polar orthorhombic phase with (111)-texture and the non-polar tetragonal phase with (110)-texture in the FE/AFE ZrO 2 thin films, respectively, as evidenced by grazing incidence, out-of-plane, and in-plane X-ray diffraction measurements. Furthermore, the modulation of ferroelectricity and antiferroelectricity of nanoscale ZrO 2 thin films by the HfO 2 /TiO 2 interfacial layers can be achieved without high-temperature annealing, which is highly advantageous to process integration. The findings demonstrate the important role of the interfaces in the effective tuning of FE/AFE properties of nanoscale thin films. [ABSTRACT FROM AUTHOR]

The crystal structure of the first-synthesized compound EuErCuS 3 was determined from X-ray powder diffraction data: orthorhombic crystal system, space group Pnma , structural type Eu 2 CuS 3 : a = 10.1005(2) Å, b = 3.91255(4)Å, c = 12.8480(2) Å; V = 507.737(14) Å3, Z = 4, and ρ x = 6.266 g/cm3. The temperatures and enthalpies of reversible polymorphic transitions and incongruent melting of the compound were determined by DSC: T α↔β = 1524 K, ΔН α↔β = 2.3 ± 0.2 kJ∙mol−1; T β↔γ = 1575 K, ΔН β↔γ = 0.7 ± 0.1 kJ∙mol−1; T γ↔δ = 1602 K; ΔН γ↔δ = 1.3 ± 0.1 kJ∙mol−1 and T cr = 1735 ± 10 K, ΔН cr = −3.5 ± 0.3 kJ∙mol−1. IR spectra were recorded in the range from 50 to 400 cm−1. The compound was found to be IR-transparent in the range 4000–400 cm−1. The compound was characterized by Raman spectroscopy. The observed spectra featured both Raman lines and luminescence. Ab initio calculations of the EuErCuS 3 crystal structure and phonon spectrum were performed, the frequencies and types of fundamental modes were determined, and the involvement of constituent ions in the IR and Raman modes was assessed from an analysis of the ab initio displacement vectors. The vibrational spectra were interpreted. EuErCuS 3 manifests a ferrimagnetic transition at 4.8 K. Its microhardness is 2850 MPa. The obtained data can serve as the basis for predicting the properties of EuLnCuS 3 compounds. Valence states for Eu (2+) and Er (3+) are proved both by the XRD and optical methods. Optical band gap was found to be 1.934 eV from diffuse reflectance spectrum. Image 1 • The EuLnCuS 3 compound exhibit ferrimagnetic properties at low temperature. • The polymorphic transitions for EuLnCuS 3 are identified at high temperature. • EuErCuS 3 is a wide-gap semiconductor. • Valence purity of Eu2+ is proved via both XRD and optical techniques • The ab initio calculation of the Raman and infrared spectra of EuErCuS 3 , made for Pnma symmetry, agrees well with experiment. [ABSTRACT FROM AUTHOR]

The single crystals of BaIn 2 Te 4 have been synthesized at 1173 K using the sealed tube solid-state method. The polycrystalline sample of the compound was also synthesized by stoichiometric reaction of elements with intermittent grinding and annealing at 1123 K. The crystal structure of BaIn 2 Te 4 has been established by single crystal X-ray diffraction study at 298(2) K. It crystallizes in space group D 2 h 20 −Cccm of the orthorhombic crystal system with unit cell dimensions of a = 7.1417(14) Å, b = 12.034(2) Å, and c = 12.107(2) Å with four formula units. The structure of BaIn 2 Te 4 is related to the tetragonal binary TlSe structure (space group: I 4/ mcm). The crystal structure of BaIn 2 Te 4 features one-dimensional chains of 1 ∞ [In 2 Te 4 2−] that are separated by filling of Ba atoms. Indium atoms in these chains are surrounded by four Te atoms that form distorted tetrahedron geometry around In atoms. This compound does not show any homoatomic bonding and is having a closed shell electronic configuration. Thus, it can be easily charge balanced as Ba2+(In3+) 2 (Te2−) 4. The phase purity of the polycrystalline BaIn 2 Te 4 sample was established by the powder X-ray diffraction study. The direct band gap of 1.36(2) eV was estimated from the optical absorption study at room temperature. This ternary compound is an n -type semiconductor as suggested by the negative sign of the Seebeck coefficients (S). The absolute value of S was found to be decreasing on heating the polycrystalline BaIn 2 Te 4 sample. The temperature-dependent resistivity study confirmed the semiconducting nature of the BaIn 2 Te 4 sample. The thermal conductivity (κ tot) values of polycrystalline BaIn 2 Te 4 were found to be extremely low and were decreasing with raising the temperature with the lowest value of 0.30 Wm−1K−1 at 965 K. Hence, BaIn 2 Te 4 and its analogs with related structures could be promising materials for thermoelectric applications by further optimization of carrier concentrations to improve electrical transport properties. Image 1 • Single crystals and phase pure polycrystalline BaIn 2 Te 4 were synthesized. • BaIn 2 Te 4 crystallizes in the orthorhombic space group Cccm. • UV-vis spectroscopic study indicates a direct band gap of 1.36(2) eV. • BaIn 2 Te 4 is a semiconductor with negative charge carriers. • BaIn 2 Te 4 shows extremely low thermal conductivity of 0.30 Wm−1K−1at 965 K. [ABSTRACT FROM AUTHOR]

• LaCl 3 doped L-alanine maleate crystals were synthesized by slow evaporation method. • The crystals were crystallized in orthorhombic crystal system. • 1 mol% LaCl 3 doped L-alanine maleate crystals has very high transmission. • Thermal analysis result confirmed the stability of samples below 145 °C temperature. • SHG efficiency increased with increasing LaCl 3 concentration in the single crystal. Doping of non-linear optical materials by different elements and compounds is the common method to tune the various properties of these materials. In this work we report single crystals of undoped and lanthanum chloride (LaCl 3) doped L-Alanine Maleate (LAM) grown by slow evaporation solution growth method at room temperature. From the single crystal X-ray diffraction analysis it was observed that both undoped, 1 and 2 mol% LaCl 3 -doped LAM samples were crystallized in the orthorhombic crystal system with P 2 1 2 1 2 1 space group. The optical properties of the LAM single crystals investigated by UV–VIS/NIR spectrometer revealed that the crystals were transparent in the wavelength range of 300–1100 nm. The band gap of the undoped and LaCl 3 doped LAM single crystals were found to be 4.13 eV. Energy dispersive X-ray analysis confirmed the incorporation of LaCl 3 in LAM single crystals. Simultaneous TG/DT analysis revealed the thermal stability of the samples below 145 °C. The second harmonic generation efficiency of the samples was analyzed by Kurtz-Perry powder technique and compared with the standard KDP crystal. [ABSTRACT FROM AUTHOR]

A new ONO donor aroylhydrazone and a set of two dioxido molybdenum(VI) complexes with 3,5-diiodosalicyaldehyde 4-methoxybenzoylhydrazone as the ligand have been synthesized and characterized spectroscopically. Structural evidence was obtained from single crystal X-ray analysis. The hydrogen bond directed supramolecular architectures and various non-covalent interactions were studied. Hirshfeld analysis provides an insight into the various intermolecular contacts present in the aroylhydrazone and its complexes. The energy framework analysis and the calculations of the interaction energies were also discussed. The aroylhydrazone and its Mo(VI) complexes were subjected to in vitro cytotoxicity studies. A tridentate ONO donor aroylhydrazone, 3,5-diiodosalicyaldehyde-4-methoxybenzoylhydrazone (H 2 DSMB), and two of its cis- MoO 2 complexes, [MoO 2 (DSMB)(H 2 O)](DMF) 2 (1) and [MoO 2 (DSMB)(py)] (2), have been synthesized and characterized by different physico-chemical methods. The molecular structures were determined by single crystal X-ray diffraction studies. The aroylhydrazone H 2 DSMB crystallizes in a monoclinic space group with two identical molecules in the asymmetric unit. The complex [MoO 2 (DSMB)(H 2 O)](DMF) 2 (1) crystallizes in a triclinic space group whereas the other complex, [MoO 2 (DSMB)(py)] (2), crystallizes in an orthorhombic crystal system. The distorted octahedral geometry around the Mo(VI) central atom is satisfied by the di-deprotonated dianionic hydrazone moiety and two oxido oxygen atoms, the sixth labile coordination site being occupied by oxygen/nitrogen atoms from solvent molecules. The importance of van der Waals interactions in the formation of the elementary structure obtained from the single crystal X-ray diffraction was authenticated by Hirshfeld surface analysis. The individual types of intermolecular contacts and their impact on the crystal packing was investigated by the analysis of the Hirshfeld surfaces and the signatures on the two-dimensional fingerprint plots. Interaction energy calculations reveal that the dispersion energy framework is dominant over other energy frameworks. The thermal behavior and the nature of the water molecule in the complex [MoO 2 (DSMB)(H 2 O)](DMF) 2 (1) is discussed. Furthermore, in vitro cytotoxicity studies of the synthesized aroylhydrazone and its Mo(VI) complexes against the lymphoma ascites cell line are also included. [ABSTRACT FROM AUTHOR]

Highlights • Acrylamide polymer gel template method has been used to prepare single phase DyMnO 3. • Heat capacity measurement shows three transitions due to T N (Dy), T lock and T N (Mn). • Magnetic field strongly affect T N (Dy) and T lock as observed in heat capacity data. • The magnetic study reveals the presence of two transitions due to T N (Dy) and T lock. • Increase in weak ferromagnetic behaviour with decrease in temperature. Abstract Single phase polycrystalline DyMnO 3 (DMO) was synthesized using acrylamide polymer gel template method. We report the structural, magnetic, specific heat and dielectric properties of DMO over wide experimental conditions. Room temperature XRD pattern shows the formation of singe phase material without any impurity. The magnetic properties such as magnetization versus temperature (M vs. T) and magnetization versus magnetic field (M vs. H) were studied around the transition temperatures region. The temperature dependent magnetization data suggest two phase transitions corresponding to the lock-in temperature below which ferroelectric ordering exist (around 19 K; T lock) and antiferromagnetic (AFM) ordering of Dy spin (around 8 K; T N (Dy)). The magnetic hysteresis obtained were fitted to extract weak ferromagnetic (FM) and antiferromagnetic/paramagnetic (AFM/PM) contribution to the magnetic data. The order of magnetic transitions were analyzed from Arrott plot. The temperature dependent specific heat measurement shows all three phase transitions corresponding to (i) AFM ordering of Mn spin (around 38 K; T N (Mn)), (ii) T lock transition and (iii) T N (Dy) transition. The effect of magnetic field to the transitions were studied using specific heat capacity measurement. The peak intensity of T N (Dy) decreases on the application of magnetic field whereas peak intensity of T lock increases with increase in magnetic field in specific heat measurement. Further the third anomaly, T N (Mn) remains more or less unaffected by the application of magnetic field. The intrinsic dielectric behaviour of the material was observed up to 160 K, above this temperature there is large increase in dielectric value due to the contribution from Maxwell- Wagner polarization. [ABSTRACT FROM AUTHOR]

Abstract Synthesis of a series of 3,6-disubstituted-bis-1,2,4-triazolo-[4,3- b ][3′,4′- f ]pyridazines (4) was accomplished by the oxidative intramolecular cyclization of 6-arylidenehydrazino-3-aryl-1,2,4-triazolo[4,3- b ]pyridazine (3) using iodobenzene diacetate (IBD), as a green oxidant, in dichloromethane at room temperature. The compounds 3 and 4 were characterized by IR, NMR (1H and13C), mass spectral data and elemental analyses. X-ray crystal analysis of sterically strained 3,6-di-(2′-fluorophenyl)-bis-1,2,4-triazolo-[4,3- b ][3′,4′- f ]pyridazine 4f and 3,6-di-(4′-fluorophenyl)-bis-1,2,4-triazolo-[4,3- b ][3′,4′- f ]pyridazine 4g indicated that pyridazine ring has twisted conformation leading to nonplanar tricyclic core. Both compounds crystallized in orthorhombic P 2 1 2 1 2 1 space group, containing one single molecule per asymmetric unit. The studies reveal that the compound 4f is associated with weak, centrosymmetric F⋯F interactions (distance of 2.882(3) Å), with cis geometry, between adjacent molecules which are responsible for the formation of chains along a axis. Additionally, compounds 4 were screened for their cytotoxic activity against the human cervical carcinoma (HeLa) cell line using MTT assay, however, with not much significant activity. Graphical abstract Image 1 Highlights • A series of new bistriazolopyridazines 4 has been synthesized and structurally characterized. • X-ray single crystal structures of 4f and 4g were determined. • Crystal studies show twisted conformation of tricyclic bistriazolopyridazine ring due to presence of two aryl groups. • 4f and 4g crystallized as orthorhombic crystal system, space group P 2 1 2 1 2 1 , having one single molecule per asymmetric unit. • Chains Formation in 4f along a axis due to weak, centrosymmetric F⋯F interactions between adjacent molecules [ABSTRACT FROM AUTHOR]

Abstract By utilizing the convenient physical vapor deposition procedure, a simple and low-cost synthesis route is developed to fabricate high-quality orthorhombic MoO 3 crystals with single crystallinity and significant size (bigger than 10 mm × 10 mm2). A combined characterization techniques of atomic force microscopy, X-ray photoelectron spectroscopy, synchrotron-based X-ray diffraction and Raman spectroscopy confirm the high quality of α-MoO 3 crystal from the point view of both electronic and physical structures. Compared to previous reports in literature, we demonstrate herein a rather simplified one-step approach with only the MoO 3 powder needed. In the end, corresponding electrochromic performance has also been tested which reveals high transmittance and remarkable optical properties which may broadens the potential applications of MoO 3 single crystal in nanosensors, nanoelectronics and so on. Graphical abstract PVD growth of centimeter-size MoO 3 single crystal with appealing properties. Unlabelled Image Highlights • A low-cost simplified approach is demonstrated to fabricate high-quality orthorhombic MoO 3 single crystal with significant size (10×10 mm2). • Layers with a least thickness of 0.7nm and micrometers width have been demonstrated, which is promising to facilitate veritable 2D MoO 3 sheet. • With the potential appealing application, the high performance of synthesized crystals on optical modulation and conductivity has been claimed. [ABSTRACT FROM AUTHOR]

The morphological, structural and optical properties of the new enantiopure (S)-(-)-1-[(1-phenyl)- N -(biphen-2-yl)methylidene]ethylamine in the solid state are reported. The molecular packing displayed a compact and dense three-dimensional arrangement associated with the biphenyl group as well as a significant distortion induced by the effect of the stereogenic carbon atom, contributing to the molecular torsion in a nonplanar angular-shaped small molecule. The morphology of this organic material showed dense crystalline surfaces. By X-ray diffraction (XRD) studies, an orthorhombic crystal system and a P 2 1 2 1 2 1 spacial group was established. The optical part was analysed by recording the coefficient of absorption which presented the behavior of an oxide and by the Tauc law a direct band gap can be seen, allowing to quantify the band gap at E g ˜3.45 eV. The photoluminescence analysis performed at room temperature exhibited two emission bands located in the Vis-region which were identified as blue and green emission bands situated at ˜415 nm (˜2.98 eV) and ˜556 nm (˜2.23 eV), respectively. Finally, by Raman spectroscopy analysis, some vibrational modes were identified. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • An organic DMQPCS crystal was grown by the slow evaporation method. • The title crystal system is orthorhombic with space group of Pna2 1. • SHG efficiency of crystal is 1.42 times that of KDP crystal. • Laser damage threshold energy is found to be 1.24 GW/cm2. • The grown crystal belongs to soft material category. Abstract 2,3-Dimethylquinoxaline-4-chlorobenzenesulphonate (DMQPCS) was synthesized successfully and grown as single crystals from 1:1 MeOH and water solvent mixture using slow evaporation method. Single crystal XRD analysis confirms that the molecular salt crystallizes in orthorhombic system with non-centrosymmetric space group, Pca21 and the crystal is stabilized by N+-H...O, O–H...O, N–H...O and C–H...O hydrogen bonding interactions. The presence of expected functional groups and the molecular structure were identified by FT-IR and NMR spectroscopic studies. Lower cut-off wavelength, % transmittance and optical band-gap value were determined by UV-Vis-NIR spectral analysis. The photoluminescence studies confirm green emission radiation. The thermal and mechanical behaviour were analyzed by TG-DTA analyses and Vickers microhardness tester, respectively. The SHG efficiency and laser damage threshold were measured using an Nd:YAG laser of wavelength 1064 nm. Variation of the dielectric response of the grown crystal was studied at different temperatures. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Ti-22Al-25Nb alloy was produced using binder jetting process from elemental powders. • Reactive sintering temperature altered diffusion completeness of Al, Nb into Ti. • Different surface morphology was obtained depending on the sintering temperature. • (B2 + Ti 2 AlNb)-microstructure was obtained after annealing at 1400 °C. Abstract The presented work demonstrates the capability of producing Ti-22Al-25Nb parts from Ti, Al, Nb elemental powders using Binder Jetting (BJ) additive manufacturing (AM) method followed by high-temperature reactive sintering and subsequent annealing. The microstructural investigation and phase analysis demonstrate that reactive sintering at 800 °C and 1000 °C results in diffusion of Al into Ti particles forming Ti-Al solid solution and Ti 3 Al-phase, while sintering at 1100 °C allows Nb diffusion into Ti particles. Microstructural analysis showed that the reactive sintering temperature affects the surface morphology of particles due to different wettability of liquid Al. Annealing at 1400 °C resulted in the formation of B2/β-phase with acicular Ti 2 AlNb precipitates. The results demonstrate that the used approach can be successfully utilized for the production of Ti-22Al-25Nb parts. [ABSTRACT FROM AUTHOR]

Abstract RbEu(MoO 4) 2 is synthesized by the two-step solid state reaction method. The crystal structure of RbEu(MoO 4) 2 is defined by Rietveld analysis in space group Pbcn with cell parameters a = 5.13502(5), b = 18.8581(2) and c = 8.12849(7) Å, V = 787.13(1) Å3, Z = 4 (R B = 0.86%). This molybdate possesses its phase transition at 817 K and melts at 1250 K. The Raman spectra were measured with the excitation at λ = 1064 and 514.5 nm. The photoluminescence spectrum is evaluated under the excitation at 514.5 nm. The absolute domination of hypersensitive 5D 0 →7F 2 transition is observed. The ultranarrow 5D 0 →7F 0 transition in RbEu(MoO 4) 2 is positioned at 580.2 nm being 0.2 nm blue shifted, with respect to that in Eu 2 (MoO 4) 3. Highlights • RbEu(MoO 4) 2 is synthesized by the two-step solid state reaction method. • The crystal structure of RbEu(MoO 4) 2 is defined by Rietveld analysis in space group Pbcn. • The absolute domination of hypersensitive 5D 0.→7F 2 transition is observed. [ABSTRACT FROM AUTHOR]

Abstract Using first principles density functional theory (DFT) simulations, the structural, electronic, optical and elastic properties of CaTa 2 O 6 oxide for cubic and orthorhombic phases are studied by highly accurate (FP-LAPW) method within the GGA + U approximation. The calculated lattice parameters are consistent with available experimental data. The electronic band structure calculations have shown that the band gaps in CaTa 2 O 6 are equal to 3.08 eV and 4.40 eV for the cubic and orthorhombic structures, respectively. For both the phases the main optical properties, e.g., absorption coefficient, dielectric constant, energy loss function, reflectivity are calculated and discussed in detail in the spectral range 0–14 eV. Cubic and orthorhombic phases exhibit significantly different optical characteristics. The electronic bonding characters of CaTa 2 O 6 with different symmetries are explored via charge density distribution mapping. Strong covalent bonding character dominates in both the phases of CaTa 2 O 6. Elastic properties of CaTa 2 O 6 for cubic and orthorhombic phases are also investigated. The stress strain method is used for the determination of elastic constants in both the phases. The bulk modulus, shear modulus, Young's modulus, along with the important elastic anisotropy factors and Poisson's ratio are studied in detail. Graphical abstract Image 1 Highlights • Electronic, and optical properties of CaTa 2 O 6 in cubic and orthorhombic phases are studied. • Energy band gaps were equl to 3.08 and 4.40 eV, respectively. • Optoelectronic features are due to Ca-s, Ta-p, O-p orbitals in (c.p.), Ta-p and O-(o.p.) • The Zener factor and Poison's ratio confirm elastically anisotropic characteristics. [ABSTRACT FROM AUTHOR]

Graphical abstract Three novel complexes, Cd(dpptT) 2 X 2 (X = Br, I) and Hg 2 (dppt) 2 Cl 2 were obtained by reaction of 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine in 2:1 and 1:1 ligand: metal molar ratio, respectively. In all cases the central metal is bonded to the dppt ligand by N atom of pyridyl ring and one of the same N atoms of triazine ring. Abstract Three mono and binuclear cadmium and mercury complexes of 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine (dppt) formulated as Cd(dppt) 2 X 2 (X = Br, I) (complexes: 1 and 2) and Hg 2 (dppt) 2 Cl 2 (complex: 3) were synthesized and characterized by physical and spectral (IR, 1H and 13C NMR) analyses. Moreover, structural analyses of these complexes were investigated by single crystal X-ray diffraction method. The complex 1 and 2 crystallize in the orthorhombic crystal system with space groups of Pna2 1 , and Pbca respectively while the complex 3 crystallizes in monoclinic crystal system with space group P2 1 /n. In all the complexes, the dppt ligand is coordinated via its N atoms of pyridyl and triazine rings to metal ion. In each cadmium complex, in addition to two bonded dppt ligands, the coordination sphere is completed by two halide anions and therefore the geometry around metal can be described as distorted octahedral. In spite of mononuclear cadmium complexes, the mercury compound is found as a centro-symmetric dimer complex including two Hg-Cl-Hg bridges, a terminal chloride and a dppt ligand on each mercury center. In this way, a distorted square pyramidal structure can be defined for the geometry around each mercury center. [ABSTRACT FROM AUTHOR]

Abstract Orthorhombic In 0.5 Sc 1.5 (MoO 4) 3 ceramics with 3 wt% MgO as sintering aid were synthesized via solid state method at various temperatures. The effects of sintering temperature and 3 wt% MgO additive on the microstructure, density and negative thermal expansion property of the In 0.5 Sc 1.5 (MoO 4) 3 ceramics were examined using XRD, SEM and TMA. The results indicate that the increase of twice-sintering temperature promotes densification, and the grain size grows from 1 μm to 7 μm. When the twice-sintering temperature is further raised to 1200 °C, impurity Sc 2 O 3 is detected due to the decomposition of In 0.5 Sc 1.5 (MoO 4) 3. The introduction of MgO as a sintering aid strongly affects the densification and negative thermal expansion stability of the In 0.5 Sc 1.5 (MoO 4) 3 ceramics owing to the formation of the liquid phase MgMoO 4. The In 0.5 Sc 1.5 (MoO 4) 3 ceramics with 3 wt% MgO show more stable negative thermal expansion, and their average linear coefficients of thermal expansion (CTEs) are all tested to be between 4 × 10 −6 °C−1 and 5 × 10 −6 °C−1 at 30–700 °C. The variable temperature XRD results reveal In 0.5 Sc 1.5 (MoO 4) 3 shows anisotropic negative thermal expansion. The average CTEs of In 0.5 Sc 1.5 (MoO 4) 3 along a, b and c-axis are calculated to be −4.86 × 10 −6 °C−1, 4.25 × 10 −6 °C−1 and -3.25 × 10 −6 °C−1, respectively, and the volumetric CTE is calculated to be −3.83 × 10 −6 °C−1 at 25–700 °C. Highlights • Orthorhombic In 0.5 Sc 1.5 (MoO 4) 3 ceramics were synthesized via solid state method. • Increasing sintering temperatures promote density of In 0.5 Sc 1.5 (MoO 4) 3 ceramics. • MgO additive affects densification and stability of In 0.5 Sc 1.5 (MoO 4) 3 ceramics. • In 0.5 Sc 1.5 (MoO 4) 3 shows anisotropic negative thermal expansion. • CTEs of samples with MgO are all tested to be 4–5 × 10 −6 °C−1 at 30–700 °C. [ABSTRACT FROM AUTHOR]

Based on host-guest chemistry, a semiorganic NLO material 2-amino-5-nitropyridinium tetrafluoroborate [2A5NPFB] was synthesized and grown as single crystals. SXRD of 2A5NPFB reveals its crystal structural details as orthorhombic crystal system, Fdd2 space group, a = 22.474 (1) Å, b = 30.127 (9) Ǻ, c = 4.9584 (1) Ǻ and α = β = γ = 90°. Protonation site, charge transfer interaction and molecular structure were studied by FTIR analysis. Thermal studies predicts the melting point of 2A5NPFB as 145 °C. 2A5NPFB possess strong absorption (λ max = 350 nm) in ultraviolet region and has a broad transparency window (420–1100 nm). Kurtz and Z-scan technique explores the second and third-order NLO response of 2A5NPFB single crystal. Compared to KDP crystal, 2A5NPFB single crystal possesses 35 times higher Second Harmonic Generation efficiency. 2A5NPFB crystal exhibit saturable absorption, self defocusing and optical limiting action under continuous wave Nd:YAG green laser. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • A new chiral material has been synthesized using two achiral building blocks. • The structure of this compound was determined by single-crystal X-ray diffraction. • Noncentrosymmetry is further confirmed by Second Harmonic Generation measurements. • The new material illustrates the induction of chirality from achiral building units. Abstract Chiral building units must pack into chiral crystal structures. However, chiral structures can also be induced from achiral building units. In this letter, the later well-known phenomenon is illustrated with the simple synthesis of a new chiral compound from commonly used achiral organic molecules. Thus, the new compound cyclohexylammonium sulfanilate was synthesized at room temperature and characterized by single crystal X-ray diffraction, spectroscopy (UV/Visible and FT-IR), and thermal analysis. The compound is chiral and crystallizes in orthorhombic system with space group P 2 1 2 1 2 1. Noncentrosymmetry was confirmed by Second Harmonic Generation (SHG) measurements using solid potassium dihydrogenphosphate (KDP) as reference. The organic ions which form this chiral compound namely cyclohexylammonium (CyNH 3 +) and sulfanilate (NH 2 PhSO 3 −) are both low-cost achiral building units. A statistical investigation of previously reported structures shows that NH 2 PhSO 3 − stabilized by noncentrosymmetric cations more likely lead to noncentrosymmetric materials. [ABSTRACT FROM AUTHOR]

Abstract We report the structural modifications and variation of superconducting parameters of high temperature superconductor (HTSc) YBa 2 Cu 3 O 7-δ (YBCO) by addition of different wt% of CNTs (0.0, 0.2, 0.4, 0.6, 0.8 & 1.0 wt%) synthesized by standard solid state reaction route. The orthorhombic structure of all the samples with P mmm space group was confirmed from the X-ray Diffraction (XRD) analysis through Rietveld refinements. No significant variation is observed in the lattice parameters of the orthorhombic structure of YBCO superconducting matrix with increasing wt% of CNTs. The Field emission scanning electron microscope (FESEM) analysis shows better connectivity between the grains of CNTs doped samples. From the temperature dependent resistivity measurement, it is observed that there is no chemical reaction between superconducting YBCO and CNTs, rather addition of CNTs enhances the room temperature resistivity and more importantly reduces the critical temperature (T C on) for lower doped sample and then increases for higher doped sample but not for the pristine one. The paraconductivity studies reveal the 2D-3D transition in parent YBCO and the composites, with a signature of percolative behavior in the composites. Inclusion of CNTs to the YBCO enhances the value of critical current density and gives maximum value of J C which is 12 times more than that of pure YBCO sample for 0.8 wt% of YBCO. [ABSTRACT FROM AUTHOR]