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A novel 2-(2,3,4-trimethoxyphenyl)-1H-phenanthro[9,10-d]imidazole crystal has been reported and characterized by FT-IR, 1H NMR, and 13C NMR spectral techniques. Single-crystal XRD studies reveal that the compound crystallizes into orthorhombic crystal system with Pbcn space group, and crystallographic data have been deposited in the Cambridge crystallographic data centre with CCDC number: 2244532. Various computational analyses such as hydrogen bond analysis, molecular electrostatic potential analysis, natural population analysis, Hirshfeld surface, and Frontier molecular orbital analysis were performed to elucidate the structure of the crystal. The calculation of reorganization energy and coupling constant using DFT methods reveals that the compound could be investigated as a hole transport material. [ABSTRACT FROM AUTHOR]

A new coordination polymer, namely, {[Zn(DTPP)(H2O)2]·H2O}n (H2DTPP = 3-(3,5-di(2H-tetrazol-5-yl)phenoxy)pyridine, compound 1), was successfully assembled by using a new semirigid tripodal nitrogen-containing heterotopic ligand and characterized by single-crystal X-ray diffraction, elemental analysis, infrared spectroscopy, TG, and luminescence. X-ray single-crystal diffraction analysis revealed that compound 1 crystallizes in an orthorhombic crystal system with space groups of Ibca. It is a 2D coordination network with (4·82) topology, and the 2D networks are further connected by hydrogen bonds between coordinated water molecules and tetrazole N atoms to form a 3D supramolecular framework. Moreover, compound 1 exhibits intense blue emission centered at 345 nm upon excitation at 276 nm and has the ability to sense Fe3+ via photoluminescence quenching. A new coordination polymer synthesized from a new semirigid tripodal nitrogen-containing heterotopic ligand, {[Zn(DTPP)(H2O)2]·H2O}n, was characterized. [ABSTRACT FROM AUTHOR]

A series of Gd1 – x – yEuxTbyAlO3 (x = 0.01, 0.03, 0.05, 0.07 mol, y = 0.03 mol) tunable color emanating phosphors were synthesized by simplistic low temperature solution combustion process at 600°C. The X-ray powder diffraction and Rietveld refinement analysis confirmed the formation of single-phased co-doped nanophosphor at 1000°C. The synthesized nanophosphors were crystallized in orthorhombic crystal system having Pnma (62) space group. The morphological and photoluminescence characteristics of Gd1 – x – yEuxTbyAlO3 phosphors were validated using field emission scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray analysis, excitation, and emission spectra studies. The optical band gap values of co-doped nanocrystalline phosphors were also evaluated. The detailed analysis of excitation and emission spectra of synthesized nanophosphors revealed that Tb3+ effectively sensitized Eu3+ ion and the energy transfer can be controlled by carefully adjusting the amounts of Eu3+ to achieve color-tunable emission. The non-radiant energy loss phenomenon was observed at x = 0.05(Eu3+) in Gd1 – x – 0.03AlO3: xEu3+, 0.03Tb3+ phosphors. Commission International de I'Eclairage 1931 color coordinates (x, y) of co-doped samples have been extracted from emission spectra avail of photoluminescent data. The result suggested that hue could have been vigilant in greenish, orangish red and dark red color region with divergences in Eu3+ (x = 0, 0.01, 0.03, 0.05, 0.07). Other pertinent photometric assets, i.e. correlated color temperature and color purity of synthesized co-doped nanocrystalline materials were determined as well. This study advances understanding of rare earth ion co-doping effects, also providing new design opportunities for enhanced luminous materials for usage in light emitting diodes, lasers, displays, and solid-state technological innovations. [ABSTRACT FROM AUTHOR]

Four alkaline earth metal-based compounds were synthesized under hydrothermal conditions, using BPTC (benzophenone-3,3′,4,4′-tetracarboxylate) as ligand, and are hereinafter referred to as M-BPTC (M = Mg, Ca, Sr, Ba). These compounds exhibit interesting structural diversity, variable chemical and thermal stability, as well as antimicrobial activity and proton conductivity. The Ca-BPTC (C17H13O12Ca) belongs to the triclinic crystal system, P-1 space group (a = 6.9330 Å, b = 9.8359 Å, c = 14.8717 Å, α = 78.351°, β = 81.043°, γ = 71.696°). The Sr-BPTC (C17H10O11Sr2) crystallized into an orthorhombic crystal system, Pbca space group (a = 6.9945 Å, b = 10.3767 Å, c = 47.882 Å and α = β = γ = 90°) and showed proton conduction up to 55 °C. The compound Ba-BPTC (C17H8O10Ba2) belongs to the triclinic crystal system, P-1 space group (a = 4.39030 Å, b = 11.9969 Å, c = 16.0108 Å, α = 71.6830°, β = 86.2360°, γ = 89.790°). The crystal structure of the compound of Mg2+ with BPTC was not elucidated. The calcium coordination polymer and magnesium compound showed antibacterial activity against Staphylococcus aureus and Pseudomonas aeruginosa and antifungal activity against Candida albicans. [ABSTRACT FROM AUTHOR]

Bridgman grown CsPbBr3 single crystals have demonstrated γ-ray spectra with a high resolution, making them a highly promising competitor for the current benchmark room-temperature radiation detector Cd1−xZnxTe. However, CsPbBr3 crystal growth is a very slow process that oftentimes results in cracked ingots due to phase transitions from cubic to orthorhombic crystal systems. In this report, we demonstrate the stabilization of a room-temperature cubic phase in Cs(Pb1−xSnx)(Br3−yCly) solid solutions to overcome this issue. Cs(Pb0.75Sn0.25)(Br1.00Cl2.00) was identified as the most promising composition and grown as a crack-free ingot using Bridgman growth in around one week. [ABSTRACT FROM AUTHOR]

The existing problem of photovoltaics (PV) seeks new efficient materials that can feed to the next level solar power generation under access universally. This study proposed the magnetic nanoparticles (NPs) of barium mono ferrite BaFe2O4 with transition metal Zn, nominated for its electrical properties to explore incorporation's effect on structural, physicochemical, and magnetic properties to develop the dynamics of charge carriers, stability, and possibly tackling the need of new competent materials for PV technology. ZnO nanoparticles are widely used in solar cells with wide band gap (3.1 eV to 3.37 eV), an optimized value as low as 1.35 eV was successfully achieved in the present work. BaFe2O4 NPs exposing orthorhombic system for photovoltaic application was surveyed for the first time to the best of our knowledge. The nanoparticles of Ba1−xZnxFe2O4 (x = 0.0, 0.2, 0.3, 0.5) scheme have been prepared by the sol–gel auto-combustion method. An inclusive structural examination has been executed for prepared samples by X-ray diffraction and RAMAN study. The rarely found orthorhombic crystal system with Pnma-62 was identified and a 3D visualization was drawn for the first time for BaFe2O4. The magnetic, dielectric, photovoltaic (PV), and optical properties using Vibrating sample magnetometer, Impedance Analyzer, Fluorescence spectrophotometer, and UV Visible diffuse reflectance spectroscopy correspondingly were also explored. The effectively aimed composition (Ba0.8Zn0.2Fe2O4, Ba0.7Zn0.3Fe2O4, and Ba0.5Zn0.5Fe2O4) revealing spherical NPs and the chemical bonds were verified by Energy dispersive X-ray spectroscopy, Scanning electron microscopy, and Fourier transform infrared spectrometer individually. Znx = 0.3 sample showed maximum magnetization of 15.3 emu/g with responsive polarization. The similar sample's photocurrent increased when it was illuminated, as per photovoltaic data of current–voltage curves measured by Electrochemical impedance spectroscopy. The energy band gaps for pristine sample decreased from 1.51 to 1.35 eV for Znx = 0.3, which was closer to a theoretical optimum band gap value of about 1.4 eV for PV cells. The photoluminescence emission also lied in the visible range 607 nm. A concept for the use of magnetic NPs in PV devices was offered by valuable optical, magnetic, and photovoltaic capabilities cooperating well in the improvement of the outcome and expresses the importance of barium mono ferrite nanoparticles for aimed application. [ABSTRACT FROM AUTHOR]

A sustainable solution to the energy crisis may be found in thermoelectric materials and generators, capable of transforming thermal energy into electrical energy or vice versa. SnSe is one of the emerging thermoelectric materials with distinctive properties. The main advantages of this compound are earth-abundant, inexpensive, non-toxic and it is also known for its high thermoelectric performance. Here we prepared Bi/Te co-doped SnSe polycrystals; whereas, Bi and Te are added with different compositions such as (x = 0.0,0.02,0.04,0.06 and y = 0.03) in (Sn1-xBixSe1-YTeY) matrix by using the solid-state reaction method. XRD data confirms the samples belong to the orthorhombic crystal system with the Pnma space group. DFT calculations were used to see structural stability and electronic properties for pure and doped SnSe samples. Temperature-dependent semiconducting behavior of the samples has been demonstrated by electrical resistivity. The Seebeck coefficient, correlated with carrier concentration and mobility, validates the p-type behavior for the pristine samples and the n-type behavior for co-doped samples. The dominant behavior of phonon scattering has been demonstrated by thermal conductivity analysis. After co-doping there is decrement in total thermal conductivity was observed which 1.3 times lower than SnSe. A theoretical calculation was used to validate experimental results to estimate electrical properties, Seebeck coefficient, specific heat capacity, thermal conductivity, and power factor using Quantum espresso code with Boltzmann transport Equation. 4% Bi-doped sample displayed a significant increment in electrical conductivity and an enhanced Seebeck coefficient, which led to the power factor enhancement of approximately 2.0 times in contrast to the pristine sample and enhanced ZT of about 0.055 which is 3.43 times higher than the pristine SnSe. [ABSTRACT FROM AUTHOR]

The title hydrazone compound containing a bicyclic heterocyclic ring is synthesized by simple stepwise condensation of 2-hydroxyacetophenone with 2-aminobenzoylhydrazide, followed by the addition of salicylaldehyde in alcohol under refluxing conditions. The compound is characterized by spectroscopic techniques, namely, FTIR, 1H NMR, mass and UV-Vis spectroscopy. The structure of this compound is determined by X-ray crystallography. The compound crystallizes in the orthorhombic crystal system with space group Pbca and a = 15.3289(9) Å, b = 14.6287(8) Å, c = 16.5451(10) Å. In the crystal structure of the compound both intra- and intermolecular hydrogen bonds are shown to exist. [ABSTRACT FROM AUTHOR]

Optically transparent single-crystal blocks are prepared by the fusion of a barium fluoride charge with yttrium and erbium fluorides using sodium fluoride as a flux. The crystal structures were solved and composition of the following phases were determined: Na0.75Ba1.26Er1.99F9.24 (cubic crystal system, space group, a = 11.4192(4) Å), Na0.25BaY2.75F10.5 (cubic crystal system, space group, a = 11.4350(19) Å), Na0.05Ba0.9Y1.05F5 (orthorhombic crystal system, Cmmm space group, a = 5.7205(5) Å, b = 17.2348(11) Å, c = 5.7648 (4) Å). [ABSTRACT FROM AUTHOR]

A comprehensive investigation of the structural, microstructural, ferroelectric, and dielectric relaxation characteristics was accomplished on Gd-substituted barium bismuth titanate (BaBi4Ti4O15) (BBTO) Aurivillius ceramics. The Rietveld refined X-ray diffraction confirmed that the low-concentration (≤ 0.10) of Gd ions as a more stable orthorhombic with A21am phase and to higher concentration (> 0.10) as dual phase orthorhombic “A21am + F2mm” space group. The inherent plate-like grain morphology was characterized by a scanning electron microscope. A discernible microstructural phonon modification in Raman spectroscopy analysis exposed changes with temperature variations confirms of dual-phase pattern at increased dopant concentrations. T-dependent dielectric study reveals a shifting Curies Weiss ( T m ) transition towards lower temperature was noticed with an increase of Gd dopant. The relaxor ferroelectric phase transitions were detected using the modified Curie–Weiss law such as Vogel–Fulcher (VF), Cluster Glass (CG), and Stretched string (SS) models. The VF fitting was more stabilized for lower concentrations (Gd; x ≤ 0.10). Furthermore, the CG model was appropriate for the higher concentration of dopant (Gd; x > 0.10) indicating the stabilization of the relaxor ferroelectric nature. The temperature-dependent dielectric studies reveal a normal ferroelectric to relaxor ferroelectric crossover of 0.20 implying a reduction in interaction within the polar regions. The observed relaxor-like dielectric behavior suggests the generation of small-sized polar regions due to an imbalance of charge in compensation of the Bi2O2 layer for higher dopant concentrations. The randomly weak interaction between the small polar regions leads to a critically slowed down of polar regions dynamics below. The soft ferroelectric P-E loops with weak loop character of well predominant shape were observed in Gd-substitution BBTO ceramics. [ABSTRACT FROM AUTHOR]

Gd ion-substituted barium bismuth titanate (BaBi4Ti4O15; BBTO) Aurivillius ceramics were synthesized to understand the preliminary impact through the structural, optical, frequency-dependent dielectric, conductivity, and complex modulus spectroscopic studies. X-ray diffraction (XRD) study confirmed the phase purity and crystallinity of the orthorhombic crystal system with A21am space group. The room temperature Raman study was correlated with the XRD results revealing a more feasible Aurivillius phase. A shift in the Curie temperature (Tm) towards low-temperature regions with increasing concentrations of Gd dopant was observed in temperature-dependent conductivity studies. The frequency-dependent conductivity study revealed a diffuse relaxor signature that degraded with dopant concentration explained by the modified Curie–Weiss law and normalized dielectric permittivity study. The frequency and temperature dependent modulus spectroscopic study indicated a dielectric relaxation mechanism in the presence of doubly ionized oxygen vacancies in pristine BBTO ceramics whereas the dominance of singly ionized oxygen vacancies was observed in Gd-doped one. The dielectric relaxation mechanism for pristine and doped Aurivillius are explained due to the thermal motion of the localized hopping process of electrons in variable oxidation states of different single ionized ions that depart from ideal Debye behavior. A detailed ac-conductivity study revealed the jumping relaxation mechanism or correlated barrier hopping mechanism (CBM) because of the localization of charge carriers, or the formation of polarons, respectively. [ABSTRACT FROM AUTHOR]

5-(Tert-butyl)-N-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-amine was synthesized in four steps starting from pivalic acid via thiourea formation followed by heterocyclization with hydrazine hydrate. The structure was established by spectroscopic data, elemental analysis, and substantiated by single-crystal X-ray crystallography. It crystallizes in orthorhombic crystal system with Pbca as space group. In crystal structure, the intermolecular N–H···N hydrogen bonds link the molecules which stabilize the structure. Density functional theory (DFT) calculations have been performed to gain insights into the electronic structure of the compound. The inhibitory activity of the compound against the Jack bean urease revealed significant inhibition IC50 value 0.21 ± 0.2 μM (~ 100-folds higher than standard). The Hirshfeld surface is an external 3D curve of electrostatic potential in space over a particular molecule in crystalline state. Hirshfeld surface analysis and 2D fingerprint plots were performed. The evaluation of the electrostatic, dispersion, and total energy frameworks indicates that the stabilization is dominated via the electrostatic energy contribution. The molecular docking of compound exhibited hydrogen bonding and C-H-π interaction with docking energy score of − 6.68 and − 6.46 kcal/mol respectively. The compound was also evaluated for antioxidant scavenging activities against DPPH and showed promising antioxidant property with an IC50 value of 0.45 μg/mL. In addition, the compound was also tested for cytotoxicity using brine shrimp lethality bioassay and LD50 was found to be 0.5 μg/mL. DNA protection assay was performed with human blood DNA and DNA cleavage was protected by compound at or above 6 μM concentration. Furthermore, DNA titration by UV-visible spectroscopy for compound's interaction with DNA revealed substantial (Kb; 1.605 × 103 M−1) and spontaneous (ΔG; − 19.023 kJmol−1) interaction via intercalation and the linear rise in DNA viscosity in the presence of compound's concentrations further verified the intercalation binding mode. [ABSTRACT FROM AUTHOR]

Structural, bonding, electronic, elastic and optical properties of X3In2As4 (X = Sr, Eu) Zintl phases are calculated theoretically. We used ab-initio simulations using the Vienna Ab Initio Simulation Package (VASP). Structural analysis reveals that Sr3In2As4 and Eu3In2As4 belong to the orthorhombic crystal system. The calculated structural parameters are in good agreement with previously reported results. Electronic properties (band structure and DOS) disclose that both Zintl phases are direct band gap semiconductors. The phonon-based band structures, total and partial density of states confirmed the dynamical stability due to the unavailability of imaginary phonons in all high symmetry directions. The studied Zintl phases meet the criteria of mechanical stability. The computed elastic properties indicate that the Eu3In2As4 has high hardness and shows more stability in comparison with Sr3In2As4. For both Zintl phases, calculations unveil the high anisotropic behavior of mechanical properties. Significant anisotropy was observed for the parallel and perpendicular components in the frequency-dependent optical spectra. [ABSTRACT FROM AUTHOR]

Acousto-optic (AO) interaction in optically biaxial crystals is of great interest due to the variety of phase matching geometries caused by the low symmetry of the acoustic, optical, and photoelastic properties. The current state of the research in the field of acousto-optics of biaxial crystals is presented. Some promising biaxial crystals of the orthorhombic and monoclinic systems, which are of practical interest as materials for AO devices, are considered. The unique geometries of isotropic and anisotropic diffraction that exist in only biaxial crystals are analyzed, and the AO devices based on these crystals are briefly reviewed. [ABSTRACT FROM AUTHOR]

The new compound 4-hydroxy-1-[(4-nitrophenyl)sulfonyl]pyrrolidine-2-carboxyllic acid was obtained by the reaction of 4-hydroxyproline with 4-nitrobenzenesulfonyl chloride. The compound was characterized using single crystal X-ray diffraction studies. Spectroscopic methods including NMR, FTIR, ES-MS, and UV were employed for further structural analysis of the synthesized compound. The title compound was found to have crystallized in an orthorhombic crystal system with space group P212121. The S1-N1 bond length of 1.628 (2) Å was a strong indication of the formation of the title compound. The absence of characteristic downfield 1H NMR peak of pyrrolidine ring and the presence of S–N stretching vibration at 857.82 cm−1 on the FTIR are strong indications for the formation of the sulfonamide. The experimental study was complemented with computations at the B3LYP/6-311G + + (d,p) level of theory to gain more understanding of interactions in the compound at the molecular level. Noncovalent interaction, Hirsfeld surface analysis and interaction energy calculations were employed in the analysis of the supramolecular architecture of the compound. Predicted ADMET parameters, awarded suitable bioavailability credentials, while the molecular docking study indicated that the compound enchants promising inhibition prospects against dihydropteroate synthase, DNA topoisomerase, and SARS-CoV-2 spike. Herein we present the solid state structure, noncovalent interaction and spectroscopic analysis of a prospective bioactive compound 4-hydroxy-1-[(4-nitrophenyl)sulphonyl]pyrrolidine-2-carboxyllic acid. [ABSTRACT FROM AUTHOR]

The title compound is synthesized, and characterized by spectroscopic and XRD methods. The compound crystallizes in the orthorhombic crystal system with the space group P212121. The structure exhibits C–H⋯N intermolecular interaction and π⋯π interactions. Hirshfeld surface analysis was performed to determine the individual contributions of intermolecular contacts to the crystal packing. The structural and electronic properties of the molecule were investigated by density functional theory method with B3LYP hybrid functional. Intramolecular interactions involved in the crystal structure was analyzed through topological atom-in-molecules analysis and noncovalent interactions method. Molecular electrostatic potential surface shows the chemical reactive regions around the nitrogen and hydrogen atoms. The article presents the characterization of synthesized compound by single crystal X-ray diffraction method. Atom-in-molecules analysis and noncovalent interactions Intramolecular interactions involved in the crystal structure were analyzed by DFT method. [ABSTRACT FROM AUTHOR]

In this paper, detailed studies of structural, micro-structural, dielectric, electrical and magneto-electric characteristics of chemically synthesized a new double perovskite, BiSrFeCeO6 (strontium cerate-modified bismuth ferrite), are reported. The basic crystal data (unit cell dimension and orthorhombic crystal system) of the compound were obtained by analysing the room temperature X-ray powder diffraction data. Study of the surface microstructure of a sintered pellet sample, recorded by scanning electron microscope at room temperature, reveals the formation of high-density sample with the homogeneously and uniformly distributed grains of different size and shape. Analysis of frequency-temperature dependence of dielectric parameters and nature of hysteresis loop has exhibited the ferroelectric characteristics of the material. Studies of complex impedance and modulus components at different temperatures and frequencies have provided electrical characteristics of grains and grain boundaries present in the material, which are closely related to its microstructure. Thus, the correlation between the crystal structure with electrical properties and relaxation mechanism of the prepared sample has been established. The type of dielectric relaxation process and mechanism occurred in the compound have also been studied not only by analysis of the dielectric properties (εr, tan δ) and impedance parameters, but also from the study of frequency-temperature conductivity. The existence of negative temperature coefficient of resistance (NTCR) characteristics in the material has been confirmed from the temperature and dc conductivity analysis. Similarly, the frequency and ac conductivity analysis show that the studied compound follows Jonscher's universal power law. Based on the structural, ferroelectric, magnetic and magneto-electric characteristics, multiferroism in the new composition of bismuth ferrite has been established. [ABSTRACT FROM AUTHOR]

In this paper, detailed studies of structural, micro-structural, dielectric, electrical and magneto-electric characteristics of chemically synthesized a new double perovskite, BiSrFeCeO6 (strontium cerate-modified bismuth ferrite), are reported. The basic crystal data (unit cell dimension and orthorhombic crystal system) of the compound were obtained by analysing the room temperature X-ray powder diffraction data. Study of the surface microstructure of a sintered pellet sample, recorded by scanning electron microscope at room temperature, reveals the formation of high-density sample with the homogeneously and uniformly distributed grains of different size and shape. Analysis of frequency-temperature dependence of dielectric parameters and nature of hysteresis loop has exhibited the ferroelectric characteristics of the material. Studies of complex impedance and modulus components at different temperatures and frequencies have provided electrical characteristics of grains and grain boundaries present in the material, which are closely related to its microstructure. Thus, the correlation between the crystal structure with electrical properties and relaxation mechanism of the prepared sample has been established. The type of dielectric relaxation process and mechanism occurred in the compound have also been studied not only by analysis of the dielectric properties (εr, tan δ) and impedance parameters, but also from the study of frequency-temperature conductivity. The existence of negative temperature coefficient of resistance (NTCR) characteristics in the material has been confirmed from the temperature and dc conductivity analysis. Similarly, the frequency and ac conductivity analysis show that the studied compound follows Jonscher's universal power law. Based on the structural, ferroelectric, magnetic and magneto-electric characteristics, multiferroism in the new composition of bismuth ferrite has been established. [ABSTRACT FROM AUTHOR]

In this paper, nonlinear optical (NLO) active single-crystal 2-amino-6-ethoxy benzothiazolium diphenylacetate (BTDPA) crystallized in an orthorhombic crystal system with non-centrosymmetric space group P212121. The thermal studies (TG–DTA and DSC) and characterization studies such as FT-IR, FT-Raman, NMR, UV–Vis–NIR, PXRD, and NLO studies (Kurtz–Perry powder method) of BTDPA crystal were recorded and investigated. Molecular geometry of BTDPA was optimized using quantum chemical computational method with M06-2X functional and 6-31G** basis set. Frontier molecular orbitals, molecular electrostatic potential, and density of states were calculated for optimized geometry to see the trend of electronic charge distributions at ground state. The TD-M06-2X method was used to calculate electronic transitions which were compared with experimental UV–Visible spectrum of BTDPA. Additionally, at molecular-level static isotropic, anisotropic linear polarizability, and third-order NLO polarizability were also calculated which were found to be 42.33 × 10–24 esu, 24.27 × 10–24 esu, and 18.95 × 10–36 esu, respectively. The current investigation of BTDPA molecule highlights good optical and nonlinear optical properties which can be of added value in the field of optoelectronic and laser applications. [ABSTRACT FROM AUTHOR]

Crystals of two new tetrafluoroborate crystallohydrates M(BF4)2·3H2O (M = Sr, Ba) are prepared by the evaporation of aqueous solutions. The compounds are studied by single crystal XRD and IR spectroscopy. Sr(BF4)2·3H2O crystallizes in the tetragonal crystal system (a = 6.9638(4) Å, c = 18.1671(12) Å, space group P42/mnm); Ba(BF4)2·3H2O crystallizes in the orthorhombic crystal system (a = 7.1996(2) Å, b = 18.0823(5) Å, c = 7.1860(2) Å, space group C2221). Their crystal structure is formed by isolated BF4 tetrahedra and water molecules with alkaline earth metal atoms in between. When cooled to 100 K, Ba(BF4)2·3H2O undergoes a polymorphic transition to the monoclinic modification accompanied by pseudo-merohedral twinning of crystals. [ABSTRACT FROM AUTHOR]

We report a new series of isatin-oxime-based Schiff base derivatives (p–H, p–Cl, p–CH3). Structural analyses of the compounds were conducted through FTIR, 1H NMR, UV–Vis, and elemental analyses. X-ray crystallography demonstrated that compounds 1 and 2 adopted an orthorhombic crystal system with a P bca space group. Hirshfeld surface (HS) analysis indicated that hydrogen bonding and van der Waals interactions were predominant in the crystal packing. The volumes of the crystal voids and the percentages of free spaces in the unit cells were calculated as 293.87 Å3 and 10.63% (for 1), 320.34 Å3 and 11.04% (for 2), respectively. The evaluations of energy frameworks showed that stabilization was dominated by electrostatic energy contributions in compounds. In silico investigations on the DNA binding activity showed that the binding activity of the compounds was mediated via intercalation. The anticancer activity of the compounds was also tested via an MTT assay using HepG2 (liver cancer), Caco-2 (colorectal adenocarcinoma), A549 (lung cancer) and HEK-293 (normal cell) cell lines. The MTT assay demonstrated significant cytotoxic activity of compound 1 across HepG2, Caco-2, A549, and HEK-293 cell lines, with IC50 values of 5.07 µM, 5.19 µM, 4.01 µM, and 5.63 µM, respectively, after 24 h, surpassing cisplatin in efficacy at all tested time intervals. The data indicate that substituents play a significant role in modulating cytotoxicity, with compound 1 (p–H) demonstrating the highest activity. These findings demonstrate the high cytotoxicity and cancer cell selectivity of isatin-oxime-based Schiff base derivatives, especially compound 1, suggesting their potential as strong alternatives to traditional chemotherapy agents. [ABSTRACT FROM AUTHOR]

The organic aromatic 4-methoxy-2-nitroaniline single crystal was grown by the slow evaporation method. The single crystal X-ray diffraction (XRD) and powder XRD analyses show that the grown crystal belongs to an orthorhombic crystal system and the obtained unit cell parameters are a = 16.17 Å, b = 6.55 Å, c = 7.14 Å, α = 90°, β = 90°, and γ = 90°. The various functional groups present in the grown crystal were identified by using Fourier transform infrared (FTIR) and FT-Raman spectral analyses. The optical properties of the grown single crystal were analyzed by UV–Vis-NIR studies, and the optical parameters are calculated. The photoluminescence analysis reveals that the high-intensity emission peak was observed around 599 nm. The thermal (TG/DTA) analyses were used to investigate the melting and decomposition points of the grown 4-methoxy-2-nitroaniline single crystal. The Coats-Redfern and Horowitz-Metzger methods were used to calculate the kinetic and thermodynamic parameters like the activation energy (E), frequency factor (Z), enthalpy (ΔH*), entropy (ΔS*), and Gibbs free energy (ΔG*). The Agilent LCR meter was used to analyze dielectric properties at various temperatures ranging from 40 to 120 °C and frequencies ranging from 100 Hz to 1 MHz. The nonlinear optical properties of 4-methoxy-2-nitroaniline were measured using the Z-scan technique, with 532 nm diode pumped continuous wave (CW) Nd:YAG laser. [ABSTRACT FROM AUTHOR]

A novel nonlinear optical (NLO) single crystal of L-histidine phthalic potassium iodide (LHPPI) with dimensions of 8 × 8 × 3 mm3 was obtained from aqueous solution by slow solvent evaporation method. Single-crystal X-ray diffraction (SCXRD) results showed that the grown LHPPI crystal belongs to the orthorhombic crystal system with noncentrosymmetric space group P212121. Powder X-ray diffraction (PXRD) spectrum, the hkl plane orientations show the phase identity of the LHPPI crystal. The elemental composition of the grown LHPPI crystal was confirmed by EDS analysis. The functional groups were identified by fourier transform infrared (FTIR) study. The optical quality of the LHPPI crystal was studied using UV–Vis DRS spectrum analysis. The chemical etching studies were carried out to estimate the dislocation density. Vicker's microhardness study revealed that the LHPPI crystal exhibits reverse indentation size effect (RISE) and belongs to soft category. The dielectric constant (εr) and dielectric loss (ε') as a function of frequency were measured. The thermal properties of the LHPPI crystal were investigated by TG/DTA studies. The second harmonic generation (SHG) efficiency of the LHPPI crystal was measured by Kurtz–perry powder method. Thus, the results suggest that the LHPPI single crystal is of particular interest for NLO device application. [ABSTRACT FROM AUTHOR]

Vanadium pentoxide (V2O5) and multiwalled carbon nanotubes added V2O5 composite (MWCNT/V2O5) films were prepared by hydrothermal technique. The influence of various levels of MWCNT on the electrochromic properties of MWCNT/V2O5 films was investigated. X-ray diffraction analysis revealed that the films are polycrystalline in nature and belong to orthorhombic crystal system of V2O5. Raman and FTIR spectral analyses confirmed the formation of V2O5 phase and the influence of MWCNT on the vibrational frequencies of V2O5 films. V2O5 film added with 1 wt.% MWCNT showed enhanced transmittance and the bandgap of V2O5 increases with further increase in the addition of MWCNT in V2O5 films. The electrochromic studies revealed electrochromic reversibility of 82% (1 wt.% MWCNT added film) and 82.5% (5 wt.% MWCNT added film) whereas after 100 cycles the films added with 1 wt.% and 5 wt.% of MWCNT acquired excellent electrochromic reversibility of 92% and 88%, respectively. Further the switching kinetics of the film added with 1 wt.% MWCNT is 1.8 s for coloration and 2.4 s for bleaching processes. [ABSTRACT FROM AUTHOR]

In this report, the effect of rare-earth (RE3+) ion substitution on structural, microstructural, and electrical properties in barium bismuth titanate (BaBi4Ti4O15) (BBTO) Aurivillius ceramics has been investigated. The Rietveld refinements on X-ray diffraction (XRD) patterns confirm that all the samples have an orthorhombic crystal system with A21am space group. Meanwhile, temperature dependent synchrotron XRD patterns reveal that the existence of dual phase in higher temperature region. The randomly oriented plate-like grains are experimentally strived to confirm the distinctive feature of bismuth layered Aurivillius ceramics. The broad band dielectric spectroscopic investigation signifies a shifting of ferroelectric phase transition (Tm) towards low temperature region with a decrease of the RE3+-ionic radii in BBTO ceramics. The origin of diffuse ferroelectric phase transitions followed by stabilization of the relaxor ferroelectric nature at high frequency region is explained using suitable standard models. The temperature dependent ac and dc conductivity results indicate the presence of double ionized oxygen vacancies in BBTO ceramics, whereas the dominance of single ionized oxygen vacancies is observed in RE-substituted BBTO ceramics. The room temperature polarization vs. electric field (P–E) hysteresis loops are shown to be well-shaped symmetric for BBTO ceramics, whereas slim asymmetric ferroelectric characteristics developed at RE-substituted BBTO ceramics. [ABSTRACT FROM AUTHOR]

Heterocyclic compounds are present abundantly in nature. Nitrogen containing heterocyclic compounds are an important class which made significant contributions to medicinal chemistry. Oxadiazole derivatives are scaffolds which exhibit wide range of biological applications. The title compound was synthesized and crystallizes in the orthorhombic crystal system. The structure exhibits C–H...N intermolecular interactions. The structure is stabilized by π–π interactions between the oxadiazole and phenyl rings. Intermolecular interactions are quantified by Hirshfeld surface analysis. Energy frameworks are constructed to investigate the stability of the compound. Molecular geometry calculations are performed using density functional theory by employing 6–31 + G (d, p) functional basis set. The chemical significant sites are identified by topology analysis. The research article presents the synthesis of 2,5-bis(4-chlorophenyl)-1,3,4-oxadiazole, and single crystal XRD study to unveil the crystal parameters. Intermolecular interactions were explored by Hirshfeld surface analysis. Further, computational analysis were performed. [ABSTRACT FROM AUTHOR]

The organometallic complex [Pd(dpp-bian)(C4(COOMe)4)]·(C2H5)2O (1·(C2H5)2O) is obtained by the interaction of [Pd2(dba)3] (dba = dibenzylideneacetone) with dimethyl ether of acetylenedicarboxylic acid and 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene (dpp-bian) in the 1:4:2 molar ratio. During the oxidative addition reaction the 1,2,3,4-tetrakis(methoxycarbonyl)buta-1,3-dienyl dianion is formed from two molecules of dimethyl ether of acetylenedicarboxylic acid. This dianion is coordinated to palladium(II) via 1 and 4 carbon atoms with the formation of the palladacyclopentadienyl moiety. The crystal structure is determined by the single crystal X-ray diffraction analysis. The 1·(C2H5)2O compound crystallizes in the orthorhombic crystal system (Pbca) with unit cell parameters a = 16.9069(3) Å, b = 23.5618(6) Å, c = 23.8902(7) Å, V = 9516.83(40) Å3. Each palladium atom has an almost square planar environment composed of two dpp-bian nitrogen atoms and two carbon atoms of the (C4(COOMe)4)2– anion. The cyclic voltammogram of 1 in acetonitrile reveals irreversible oxidation at Ea = 1.43 V, reversible reduction at E1/2 = 0.62 V, and irreversible reduction at Eb = 1.52 V. The electronic structure of complex 1 is studied within the density functional theory. [ABSTRACT FROM AUTHOR]

A novel organometallic single crystal of Bis(15-Crown-5-k5O) barium tetrakis (isothiocynato-kN) cobalt (II) [BCBCTC] was synthesized by slow evaporation solution growth technique at ambient temperature. The grown title compound has been harvested with a dimension of 8 × 5 × 2 mm3 during a period of 10–15 days. The lattice cell parameters, crystal symmetry, and structure were investigated by single-crystal X-ray diffraction technique. Additionally, the different facets of various crystal planes were indexed by powder X-ray diffraction patterns. The result reveals that the title compound belongs to orthorhombic crystal system with a space group of Pnma. The spectroscopic properties of grown crystal were analyzed by FTIR, micro-Raman, and UV–optical spectra. From the UV–optical absorbance spectrum was clearly shown that the cut-off wavelength of the BCBCTC is ~ 369 nm, and optical bandgap is ~ 3.36 eV found to be Tauc's relation. Moreover, the grown crystal surface morphology, reverse growth rate, and presence of chemical compositions were further verified by FE-SEM, EDAX, and etching studies. The thermal stability and mechanical property were calculated by TG-DSC and Vickers's hardness tester. The various dielectric properties such as dielectric constant (εr) and dielectric loss (tan δ) of the grown title compound were studied at a function of temperature, and results are discussed. Furthermore, the linear and nonlinear coefficients such as nonlinear refractive index (n2), nonlinear absorption (β), third-order susceptibility (χ3), and then hyper polarizability (γ) were measured by Z-Scan studies. [ABSTRACT FROM AUTHOR]

Single crystals of 3-hydroxypyridinium 2,4-dinitrophenolate (I) and 4-hydroxypyridinium 2,4-dinitrophenolate (II) was harvested under slow evaporation conditions. The yellow block crystals formed by O–H⋯O and N–H⋯O hydrogen bonding that made contacts through the cation and anion was characterized by single-crystal X-ray diffraction, infrared spectrum, diffuse reflectance spectrum, thermogravimetric and Hirshfeld surface analysis. Crystal (I) packed orthorhombic crystal system with acentric P212121 space group and (II) packed in monoclinic system with centric P21/c space group. Intra-/intermolecular hydrogen bonds and weak van der Waals forces construct the supramolecular network in the crystal packing. The bandgap energy was estimated using diffuse reflectance spectral data by the application of the Kubelka–Munk algorithm. The non-linear optical response is examined by the Kurtz–Perry technique gave the result that the efficacy of crystal (I) is ~ 4 times greater than that of reference KDP. TG/DTA analysis reveals the thermal pattern of the compounds. Fingerprint plot used to locate and analyse the percentage contribution of hydrogen bonding interactions. First-order molecular hyperpolarizability calculated using theoretical calculations shows a significant microlevel nonlinearity in both cases. [ABSTRACT FROM AUTHOR]

By the interaction of [Rh2(COE)4(μ-Cl)2] (COE = cyclooctene) with 1,2-bis[(2,6-diisopropyl phenyl)imino]acenaphthene (dpp-bian) new binuclear complex [Rh2(dpp-bian)2(μ-Cl)2]·2.72CH2Cl2 is obtained. The crystal structure is determined by the single crystal X-ray diffraction analysis. Compound 1·2.72CH2Cl2 crystallizes in the orthorhombic crystal system (space group Pnma) with unit cell parameters a = 51.200(3) Å, b = 22.3795(13) Å, c = 12.8631(8) Å, V = 14739.0(16) Å3, R = 0.0536. Each rhodium atom has a distorted square-planar environment formed by two dpp-bian N atoms and two bridging Cl atoms. Density functional theory calculations predict the existence of two isomers of the [Rh2(dpp-bian)2(μ-Cl)2] complex with similar formation energies. [ABSTRACT FROM AUTHOR]

The title compounds were synthesised by the reaction of substituted benzaldehyde with dimedone in presence of liquid ammonia in a water–ethanol system. The yields of the synthesised products were 93 and 87%, respectively. Single crystals were obtained after chromatographic purification technique at the same temperature and under the same solvent conditions. The compounds 3a and 3b crystallize in orthorhombic and monoclinic crystal system in Iba2 and P21/c space groups. The aryl rings of both compounds 3a and 3b are oriented orthogonal to the plane of the pyridine ring with dihedral angles of 86.61° and 87.28°, respectively. The central pyridine ring of compounds 3a and 3b takes the shape of a boat and planar conformation, respectively. Crystal structures are stabilized by N–H⋅⋅⋅O, C–H⋅⋅⋅O and C–H⋅⋅⋅F intermolecular interactions. Compound 3a is stabilized by hydrogen bonds, whereas compound 3b is stabilized only by weak intermolecular interactions. [ABSTRACT FROM AUTHOR]

A novel nonlinear optical single crystal of barium (II) 15-crown-5-ether manganese (II)-tetra-thiocyanate (Ba(C10H20O5)2)· (Mn(SCN)4); (BBCMTC) has been grown in a period of 15–20 days by slow evaporation solvent technique with the dimension of 10 × 5 × 2 mm3.Single crystal X-ray diffraction shows BBCMTC crystallizes in orthorhombic crystal system with space group Pnma. In Powder X-Ray diffraction, the hkl plane orientations reveal the phase identification of the grown crystal. The estimated lattice parameters (a = 15.9102 Å, b = 12.6164 Å, c = 18.3959 Å, α = β = γ = 90° and V = 3696.26 Å3) are well-matched in both powder and single crystal XRD. Spectroscopic analysis of FTIR and micro-Raman confirmed the existence of C–N stretching of SCN, C–C stretching of ring, metal–nitrogen bonding and Ba–O groups. BBCMTC possess lower cut-off wavelength of 287 nm and wide optical band gap of 4.1 eV. FE-SEM and optical microscopic studies revealed the presence of voids on the surface of grown crystal and reverse growth rate facets. TG–DTA and DSC measurements revealed that the crystalline compound has better thermal stability (382 °C) than other inorganic–organic crystalline compounds such as CLTC (171 °C) and ACCTC (247 °C). Vickers's hardness test shows the material belongs to soft materials category (n = 3). Variation of dielectric constant and dielectric loss with frequency and temperature was analyzed. Furthermore, dielectric solid-state parameters such as valence electron plasma energy (ħ ω P ), Penn gap (EP), Fermi energy (EF), and electronic polarizability (α) were calculated. The third-order nonlinear optical coefficients such as nonlinear refractive index (n2 = 7.86 × 10− 8 cm2W− 1), nonlinear absorption coefficient (β = 4.50 × 10− 3 cmW− 1) and nonlinear optical susceptibility (χ3 = 11.55 × 10− 5 esu) obtained from Z-scan studies under 785 nm excitation. Therefore, BBCMTC single crystal with higher thermal stability and third-order NLO coefficient finds potential applications in optoelectronics and optical switching device fabrications. [ABSTRACT FROM AUTHOR]

The present article is focused to probe guanidinium benzene-1,2-dicarboxylate (GUBD) crystal synthesized by slow evaporation technique. The synthesized material possesses centrosymmetric structure with Pbcn space group having orthorhombic crystal system. The inter-contacts of the synthesized material have been investigated using Hirshfeld surface analysis and it clearly visualizes that the intermolecular hydrogen bonding takes place for structural stabilization. The functional groups of synthesized material have been affirmed from FT-IR and FT-Raman spectra. GUBD possess cut-off edge at 250 and 272 nm with high optical transparency in the visible-NIR region. The T/G and DTA show studied compound is thermally stable up to 300 °C. The observation of maximum intensity peak for the GUBD crystal at 570 nm pointed out green fluorescence emission. The Vicker's hardness analysis reveals reverse indentation size effect. Dielectric studies of the GUBD crystal were measured. The nonlinear optical measurements on GUBD material confirm the two-photon absorption with reverse saturable absorption behavior and the crystal is potentially sufficient for optical limiting-based laser safety devices. The antibacterial activities of GUBD crystal against strains Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus have been analyzed. Furthermore, the grown GUBD crystal finds potential application in the field of electro-optic device and pharmaceutical applications. [ABSTRACT FROM AUTHOR]

The structure of a binuclear niobium(IV) thiocyanate complex (Bu4N)4[Nb2(μ2-S2)2(NCS)8]·H2O (1·H2O) is studied by X-ray crystallography. Compound 1·H2O crystallizes in the orthorhombic crystal system (space group Pbca) with unit cell parameters a = 23.2139(4) Å, b = 25.2962(4) Å, с = 32.5478(6) Å, V = 19112.8(6) Å3, R = 0.0592. The electronic structures of (Bu4N)4[Nb2(μ2-S2)2(NCS)8] and (Bu4N)4[Nb2(μ2-Se2)2(NCS)8] complexes are investigated by X-ray spectroscopy techniques and compared with the structures of polymeric chalcogenides Nb2S4Br4 and Nb2Se4Br4. By XPS it is shown that effective charges on atoms of the {Nb2(μ-Q2)2}4+ (Q = S, Se) core do not change when passing from Br– to NCS– ligands. The HOMO and LUMO structures of (Bu4N)4[Nb2(μ2-S2)2(NCS)8] and (Bu4N)4[Nb2(μ2-Se2)2(NCS)8] are analyzed by XPS and XANES techniques. The largest contributions of S 3p states of NCS– ligands to the occupied molecular orbitals are found to be near the upper boundary of the valence band while the contributions from dichalcogenide bridging ligands have a more uniform distribution. For the conduction band, the contributions of S 3p states of NCS– ligands are located deeper whereas the contributions from dichalcogenide bridging ligands are near the lower boundary of the conduction band. The interaction of Nb 4d and S 3p/Se 4p states of dichalcogenide bridges for the HOMO has an antibonding character, which is bonding for all the other occupied molecular orbitals and antibonding for all unoccupied molecular orbitals. [ABSTRACT FROM AUTHOR]

4-dimethylaminopyridine lithium nitrate crystal (4-DMAPLN) was synthesized by the slow evaporation solution growth technique. The titular crystal was subjected to various studies to recognize its physicochemical properties. The crystalline nature and orthorhombic crystal system were revealed by single crystal and powder XRD. FTIR spectroscopy study confirms the various modes of vibrations available in the titular crystal. Linear optical studies show the lower cut-off wavelength of 280 nm with an optical bandgap value (Eg) of 4.3 eV. The electrical behavior of the 4-DMAPLN crystal was studied using dielectric studies. The mechanical behavior of the grown crystal was analyzed using the Vicker's microhardness study, revealing that the grown crystal belongs to the hard category. The second-order nonlinear optical (NLO) behavior of 4-DMAPLN crystal was measured using Kurtz–Perry powder techniques and it was found to be 1.17 times higher than reference KDP. Z-scan analysis reveals 4-DMAPLN is a suitable candidate for optical limiting applications. [ABSTRACT FROM AUTHOR]

The growth of SrRuO 3 (SRO) thin film with high-crystallinity and low residual resistivity (RR) is essential to explore its intrinsic properties. Here, utilizing the adsorption-controlled growth technique, the growth condition of initial SrO layer on TiO 2 -terminated SrTiO 3 (STO) (001) substrate was found to be crucial for achieving a low RR in the resulting SRO film grown afterward. The optimized initial SrO layer shows a c(2 × 2) superstructure that was characterized by electron diffraction, and a series of SRO films with different thicknesses (ts) were then grown. The resulting SRO films exhibit excellent crystallinity with orthorhombic-phase down to t ≈ 4.3 nm, which was confirmed by high resolution X-ray measurements. From X-ray azimuthal scan across SRO orthorhombic (02 ± 1) reflections, we uncover four structural domains with a dominant domain of orthorhombic SRO [001] along cubic STO [010] direction. The dominant domain population depends on t, STO miscut angle (α ), and miscut direction (β ), giving a volume fraction of about 92 % for t ≈ 26.6 nm and (α , β) ≈ (0.14 o , 5 o ). On the other hand, metallic and ferromagnetic properties were well preserved down to t ≈ 1.2 nm. Residual resistivity ratio (RRR = ρ (300 K) / ρ (5 K) ) reduces from 77.1 for t ≈ 28.5 nm to 2.5 for t ≈ 1.2 nm, while ρ (5 K) increases from 2.5 μ Ω cm for t ≈ 28.5 nm to 131.0 μ Ω cm for t ≈ 1.2 nm. The ferromagnetic onset temperature ( T c ′ ) of around 151 K remains nearly unchanged down to t ≈ 9.0 nm and decreases to 90 K for t ≈ 1.2 nm. Our finding thus provides a practical guideline to achieve high crystallinity and low RR in ultra-thin SRO films by simply adjusting the growth of initial SrO layer. [ABSTRACT FROM AUTHOR]

It is proved that glycine admixtured potassium hydrogen phthalate (GKHP) single crystals were effectively developed using solvent evaporation method. Structural studies were carried out using powder X-ray method, which shows that the grown crystal belongs to orthorhombic system with the space group of Pca21. The incorporation of dopant into the crystalline material of pure KHP at different concentrations was established by FTIR spectral analysis. The grown crystals were found to be transparent in the visible section and exhibit a low cutoff wavelength of 300 nm. The optical bandgap energy of the doped crystals was found to be increased from 4 to 4.12 eV. The enhanced refractive indices of the glycine doped KHP crystals from 1.49 to 1.60 could be used for suitable optical waveguide applications. The mechanical microhardness test was carried out on the (010) plane of pure and doped KHP crystals within the applied load range of 15–100 g. The work-hardening coefficient (n) of pure KHP crystal was 2.40. However, the n-value of the doped KHP crystals was estimated to be 2.02, 1.97, and 1.93, respectively. The decreased n-value suggests the moderate hardness nature of the doped KHP single crystals. The nonlinear optical property of the crystals was affirmed by second harmonic generation (SHG) test. [ABSTRACT FROM AUTHOR]

Novel approach for the synthesis of Fe2O3-CuO-MoO3 nanocomposite was established using sol-gel and ultra-sonication setup. The conformation of the synthesized nanocomposite was done using Fourier transform-infrared spectroscopy (FTIR), X-ray diffraction (XRD), and scanning electron microscopy-energy dispersive X-ray (SEM-EDX) techniques. The chemistry of product thermal stability and decomposition was studied using thermo gravimetric analysis-differential scanning calorimetery (TGA-DSC) with respect to increase in temperature. The optical properties were studied using UV-visible spectroscopy via Wood and Tauc relation. XRD data indicates the presence of orthorhombic crystal system with crystallite size of 4.45 and 38.71 nm using Scherrer equation and Williamson-Hall equations, respectively. The particle size was calculated using transmission electron microscopy (TEM) and found to be 12.67 nm. The catalytic ability of synthesized nanocomposite was studied against methylene blue, and the decrease in percentage degradation from 5 to 30% was observed in nanocomposite prepared from sol-gel to ultra-sonication method. [ABSTRACT FROM AUTHOR]

In this work, we present the synthesis and characterization of molybdenum oxide (MoO3) nanoparticles (NPs). The MoO3 NPs were coated on silicon (Si) wafer to fabricate n-MoO3/p-Si diode by the spin coating method. X-ray diffraction (XRD) profiles clearly show the crystalline nature of all specimens with an orthorhombic crystal system. Stretching and bending vibrations of molybdenum-oxygen were confirmed by the Fourier transform infrared analysis. The maximum absorbance was observed for MoO3 NPs prepared from Nitric acid (HNO3). Nano flakes like morphology were seen by scanning electron microscopy (SEM), and elemental dispersion spectral analysis approved expected Mo and O elements in the final product. Transmission electron microscopy (TEM) analysis of the as-prepared samples indicates a single-phase orthorhombic crystal structure. Electrical conductivity results show that synthesized samples are having semiconducting behavior. It is noted that the p–n junction diode prepared with Hydrochloric acid (HCl) has better rectifying behavior with lower ideal factor (n) values of 2.47 than the other sample. [ABSTRACT FROM AUTHOR]

Crystals of Na Fe CN 4 C 3 H 4 N 2 NO 2 H 2 O (SNP-d) have been prepared by photochemical route using sodium nitroprusside (SNP) as precursor complex. The crystals were subjected to various characterization techniques such as energy dispersive X-ray analysis, Fourier transform infrared, UV–visible spectroscopy and X-ray diffraction. From X-ray diffraction, it has been observed that SNP-d belongs to orthorhombic crystal system with primitive lattice. Crystallite size has been found to be 79.2 nm. Molecular structure of SNP-d depicts its non-centrosymmetric nature. As observed from UV–visible spectroscopy, SNP-d crystals form a double bandgap material, between which transitions have been found to be direct allowed. High value of refractive index and low value of reflectance, as obtained from Reddy, Anjaneyulu and Fresnel's equations, indicate transparency of material to visible radiation. This is clearly justified from UV–visible spectra as the wavelength cutoff is around 300 nm. [ABSTRACT FROM AUTHOR]

Sb 2 S 3 and Sb 2 Se 3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb 2 S 3 , Sb 2 Se 3 and Sb 2 Te 3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of Sb 2 S 3 , Sb 2 Se 3 and Sb 2 Te 3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb 2 S 3 , Sb 2 Se 3 and Sb 2 Te 3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped Sb 2 S 3 , Sb 2 Se 3 , and Sb 2 Te 3 , respectively. This study highlights the bright prospect for the application of Sb 2 S 3 , Sb 2 Se 3 and Sb 2 Te 3 nanosheets in novel electronic, optical and energy conversion systems. [ABSTRACT FROM AUTHOR]

An efficient semi-organic nonlinear optical bis (4-acetylanilinium) tetrachloridozincate [(C8H10NO)2 ZnCl4] (B4ATCZ) single crystal was synthesized and successfully grown by the slow evaporation method. The single-crystal X-ray diffraction data confirm that B4ATCZ crystallized into an orthorhombic crystal system (Cmca). The UV–Vis–NIR transmittance spectrum was taken to assess the optical transmission, cut-off wavelength, and bandgap energy. The TG–DSC investigation ensures that the B4ATCZ is stable up to 235 °C. The mechanical behavior of the B4ATCZ compound was determined by Vickers Microhardness analysis. The surface laser-induced damage threshold value of the grown B4ATCZ crystal was endowed to be 19.78 GW/cm2 on testing with 1064 nm Nd: YAG laser radiation. The positive photoconductive properties and charge transport mechanism of B4ATCZ crystal were analyzed through photoconductivity and dielectric studies. The electron excitation and lifetime measurements of the molecules in the B4ATCZ crystal were studied by fluorescence spectral analysis. The HOMO–LUMO analysis evidently interprets the occurrence of N–H⋯O and N–H⋯Cl intermolecular hydrogen bonds influencing the charge transfer in the system. The electrostatic potential surface reveals the possible sites for hydrogen bonding electrophilic and nucleophilic interactions. Third-order nonlinear optical activity evaluated by the Z-scan measurements indicates the self-focusing and reverse saturable absorption in the crystal. The aforesaid results affirm that the metal-organic B4ATCZ is a potential material for optoelectronic and nonlinear optical device applications. [ABSTRACT FROM AUTHOR]

The structural response of Dy2TiO5 oxide under swift heavy ion irradiation (2.2 GeV Au ions) was studied over a range of structural length scales utilizing neutron total scattering experiments. Refinement of diffraction data confirms that the long-range orthorhombic structure is susceptible to ion beam-induced amorphization with limited crystalline fraction remaining after irradiation to 8 × 1012 ions/cm2. In contrast, the local atomic arrangement, examined through pair distribution function analysis, shows only subtle changes after irradiation and is still described best by the original orthorhombic structural model. A comparison to Dy2Ti2O7 pyrochlore oxide under the same irradiation conditions reveals a different behavior: while the dysprosium titanate pyrochlore is more radiation resistant over the long-range with smaller degree of amorphization as compared to Dy2TiO5, the former involves more local atomic rearrangements, best described by a pyrochlore-to-weberite-type transformation. These results highlight the importance of short-range and medium-range order analysis for a comprehensive description of radiation behavior. [ABSTRACT FROM AUTHOR]

The crystal structure of a potentially new mineral, the Fe2+-dominant analogue of armalcolite with the idealized formula Fe2+Ti2O5 has been solved. The sample studied originates from a pneumatolytic association related to the lamproite complex of SE Spain. The mineral is orthorhombic, space group Cmcm, the unit-cell parameters are a = 3.7325(1) Å, b = 9.7649(4) Å, c = 9.9902(3) Å, V = 364.12(2) Å3. The crystal-chemical formula (Z = 4) is in good agreement with the chemical composition of the mineral. [ABSTRACT FROM AUTHOR]

Superconductivity induced by a magnetic field near metamagnetism is a striking manifestation of magnetically-mediated superconducting pairing. After being observed in itinerant ferromagnets, this phenomenon was recently reported in the orthorhombic paramagnet UTe2. Here we explore the phase diagram of UTe2 under two magnetic-field directions: the hard magnetization axis b, and a direction titled by ≃25-30° from b in the (b,c) plane. Zero-resistivity measurements confirm that superconductivity is established beyond the metamagnetic field Hm in the tilted-field direction. While superconductivity is locked exactly at fields either smaller (for H | | b), or larger (for H tilted by ≃27° from b to c), than Hm, the variations of the Fermi-liquid coefficient in the electrical resistivity and of the residual resistivity are similar for the two field directions. The resemblance of the normal states for the two field directions puts constraints for theoretical models of superconductivity and implies that some subtle ingredients must be in play. In a magnetic field, superconductivity can be induced or reinforced near a metamagnetic transition, where ferromagnetic fluctuations are suspected to mediate the pairing strength of the Cooper pairs. Here, the authors investigate the superconductor UTe2 and report on the variation in the superconducting properties as the magnetic field is applied along two particular crystallographic axes and their relation to metamagnetism. [ABSTRACT FROM AUTHOR]

RbMgF3, a perovskite halide, serendipitously crystallized from a reaction between MgCl2 and TiO2 in molten RbCl/RbF eutectic flux (melting point = 546 °C) and was characterized by single crystal X-ray diffraction. RbMgF3 crystals can also be grown directly in higher yield using a molten RbCl–RbF flux layered over MgCl2 or MgF2 contained in a silver tube at 575 °C. RbMgF3 crystallizes in the hexagonal space group P63/mmc in the 6H hexagonal perovskite structure type with lattice parameters a = 5.8368(2) Å and c = 14.2087(5) Å. The crystal structure exhibits face-sharing Mg2F9 octahedra connected via corner-sharing MgF6 octahedra. Elemental composition for RbMgF3 was semi-quantitatively confirmed by energy dispersive spectroscopy (EDS). X-ray diffraction quality single crystals of RbMgF3 were grown from a molten RbCl/RbF eutectic flux at 850 °C and used for structure determination using single crystal X-ray diffraction. The compound crystallizes in the hexagonal space group P63/mmc in the 6H hexagonal structure type. [ABSTRACT FROM AUTHOR]

The pure and metal ion (Cu2+, Zn2+ and Mg2+)-doped LAAN single crystal was developed by slow evaporation technique under ambient temperature. Cell parameters of the grown crystal were identified using single crystal X-ray diffraction analysis and found that the material crystallizes in orthorhombic crystal system with space group of P21.The presence of functional groups and the spectral properties were assessed by FTIR analysis. Transmittance spectrum reveals that the crystal has a low UV cut-off of 360 nm and has a good transmittance in the entire visible region. The band gap energy of LAAN and doped (Zn, Cu and Mg) LAAN crystals were estimated to be 3.38, 3.22, 2.75, and 3.13 eV by Tauc plot. Prevention of the recombination process of electron–hole pair was also confirmed by photoluminescence spectra analysis. The dielectric constant of pure crystal was found to be less than that of doped crystals. The AC conductivity was found to increase after doping and with the increase in temperature. Second harmonic generation efficiency of the grown crystal has been measured by Kurtz and Perry technique and it was found that Cu-doped LAAN is 3.2 times higher than that of KDP and 2.1, 1.5, and 1.8 times more prominent than pure, Zn, and Mg-doped LAAN crystals, respectively. [ABSTRACT FROM AUTHOR]

In the present work, gadolinium substitution effects on the properties of yttrium manganite YxGd1−xMn0.97Fe0.03O3 (x from 0 to 1 with a step of 0.2) synthesized by an aqueous sol–gel method have been investigated. Partial substitution of Mn3+ by 57Fe3+ in the manganite was also performed in order to investigate deeper the structural properties of synthesized compounds applying Mössbauer spectroscopy. It was demonstrated that substitution of Y3+ by Gd3+ ions leads to the changes of structural, magnetic and morphological properties of investigated system. The crystal structure gradually transformed from hexagonal to orthorhombic with an increase of Gd3+ content in the crystal lattice. The mixed phase was obtained when x = 0.6, whereas other compounds were determined to be monophasic. Magnetization measurements revealed paramagnetic behavior of all specimens, however magnetization values were found to be dependent on chemical composition of the samples. Solid solutions with orthorhombic structure revealed higher magnetization values compared to those of hexagonal samples. The highest magnetization was observed for pure GdMn0.97Fe0.03O3. Structural properties were investigated by powder X-ray diffraction, Mössbauer, FTIR and Raman spectroscopies. Morphological features of the synthesized specimens were studied by scanning electron microscopy (SEM). [ABSTRACT FROM AUTHOR]

In the present study, we have focused on the growth of semi-organic single crystals, as they play a vital role in the generation of a terahertz pulse and its potential applications. The single crystals of l-histidine hydrochloride monohydrate (LMHCL) were grown by slow evaporation solution growth by using deionized water as a solvent in a controlled atmosphere. Good quality crystals of the required size were obtained within 2 weeks. To estimate the lattice dimensions and get the structural information, powder x-ray diffraction (PXRD) study was performed in which we have found that the crystal belongs to the orthorhombic crystal system with space group P212121. The functional groups and the corresponding vibrational mode were confirmed using Fourier transform infrared (FTIR) and Raman spectroscopy, respectively. To study the optical properties UV–Vis transmission spectrum and photoluminescence (PL) were recorded. It was observed that the single crystal has a high value of transmission over a long range of wavelength which signifies that the crystal is a good candidate for nonlinear optical (NLO) applications. The UV cut-off wavelength is found to be 236 nm. The grown single crystals were studied by time-domain terahertz spectroscopy (THz-TDS) for photonic applications and the refractive indices were calculated and it is found that the refractive index is nearly equal to 3.4. [ABSTRACT FROM AUTHOR]

Benzimidazolium trichloroacetate monohydrate (BITCA) single crystals have been grown by solution growth technique. The crystal structure has been determined by single-crystal X-ray diffraction study. Benzimidazolium trichloroacetate monohydrate is crystallized in the orthorhombic crystal system with space group P212121. The FTIR and FT-Raman analyses have been used to investigate the various functional groups and their vibrational modes. The optical transparency and lower cut-off wavelength of the crystal have been determined by UV–vis spectrum. TG/DSC analyses revealed the thermal stability and decomposition of the crystal. Mechanical study confirmed the soft nature of crystal. The dielectric responses and electrical conductivity measurements have been carried out with different temperatures. The second and third-order NLO efficiency have been measured by Kurtz Perry powder and Z-Scan techniques. [ABSTRACT FROM AUTHOR]