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In this paper, the crystallization behavior of a novel poly(monothiocarbonate), poly(trimethylene monothiocarbonate) (PTMMTC), was investigated and compared with its polycarbonate analogue, poly(trimethylene carbonate) (PTMC). It is found that PTMMTC exhibits strong crystallizability, while unstretched PTMC is amorphous. DSC and DMA results reveal that PTMMTC possesses higher glass transition temperature (Tg) and β-transition temperature (Tβ) than PTMC. Simulation based on density functional theory (DFT) shows that, the bond angle of C-S-C is evidently smaller than that of C-O-C, and thus a larger dipole moment. This leads to the stronger intermolecular interaction and more rigid chain conformation in PTMMTC, which is the origin of sulfur-substitution enhanced crystallization. The crystal structure of PTMMTC was preliminarily determined for the first time. PTMMTC has an orthorhombic crystal structure with a planar zig-zag chain conformation. The parameters of unit cell are a = 10.74 A, b = 4.79 A, and c (fiber axis) = 7.74 A.

Nanosized Ba1-xBixFe1-xCuxO3 (12–50 nm) with x values of 0, 0.01, 0.05, and 0.1 system was prepared using the Pechini method. Structural, morphological, surface and optical characterizations were performed for the prepared samples. Cubic phase was the predominant phase for the undoped BaFeO3 and Bi and Cu co-doped BaFeO3 samples. Minor phases of monoclinic Ba2Fe2O5, orthorhombic BaFe2O4 and orthorhombic BaCO3 were identified for all the prepared samples. Ba0.95Bi0.05Fe0.95Cu0.05O3 sample has the lowest band gap (2.43 eV). 98.1% paracetamol removal was achieved with 0.75 g/L of Ba0.95Bi0.05Fe0.95Cu0.05O3 at pH 9 after 120 min. The paracetamol degradation follows the pseudo first-order kinetics. HO• is the main oxidative species responsible for the paracetamol degradation. Gas chromatography–mass spectrometry (GC–MS) analysis was performed at the end of the photocatalytic degradation experiment under optimum operating condition using Ba0.95Bi0.05Fe0.95Cu0.05O3 to explain the reaction mechanism and identify the intermediate by-products which is confirmed by ultraviolet/visible (UV/Vis) spectroscopy study at different reaction times.

Single crystal of Sulphamic acid Lithium chloride (SALC), the inorganic nonlinear optical material was synthesized by slow solvent evaporation technique. PXRD analysis confirmed the grown crystal belong to orthorhombic structure to space group of Pbca. The vibrationally assigned frequencies of FTIR were obtained experimentally and compared with theoretical assigned values were calculated by DFT/B3LYP with 6–311++G(d,p) basis set by Gaussian 09 W software. The Vickers micro hardness study led to the evaluation of crystal belongs to hard category. The calculated FMO energy values indicate the charge transfer occurs within the molecule. The hyperpolarizability values of the grown molecule have been computed.

Semiorganic single crystals of L-Threonine Lithium Chloride were wealthy developed by slow evaporation method at ambient circumstances. The structure was illuminated by single crystal XRD technique and the structure be owned by orthorhombic system. Density functional theory computations using B3LYP/6-311++ G(d,p) base set gives optimized structural parameters of title compound. The Theoretically identified hyperconjugative molecular interactions are accountable for the stabilization of compound are obtain by NBO analysis. Besides, Mulliken atomic charges and molecular electrostatic potential were also executed.

Current report is based on the synthesis of Gd+3 doped V2O5 nanostructures (GVO) along with fabrication of GVO/MXene binary nanocomposite. As synthesized GVO and GVO/MXene were characterized by XRD (X-ray diffraction), FESEM (Field emission scanning electron microscopy), EDX (Energy dispersive X-ray), BET (Brunauer Emmett Teller technique) and UV–Visible spectroscopy. Diffraction and elemental analysis confirmed the substitution of Gd+3 ions in VO layers. Orthorhombic phase of VO was observed in both GVO and GVO/MXene samples with crystallite size range of 17.02–17.51 nm. FESEM analysis indicated asymmetrical VO particles and sheets distributed on MXene layers, giving out a sponge like appearance. Surface area of GVO and GVO/MXene was enhanced to 20.46 and 23.69 nm, respectively. Effect of Gd+3 contents was significant on optical properties, which reduced the band gap energy of VO to 2.33 eV. The photocatalytic performance of prepared samples was analysed by the degradation of Methylene blue (MB) under direct sunlight. Gd+3 ion doping was found useful to enhance degradation of MB up to ∼71%. Among all samples, GVO/MXene showed maximum degradation (∼92%) within 120 min. Meanwhile, GVO/MXene showed good recyclability for successive five cycles. In addition, GVO and GVO/MXene were effective antibacterial agents against Gram positive (S. aureus) and Gram negative (P. vulgaris) strains of bacteria. The results suggested that the GVO and GVO/MXene could serve as potential candidates for large scale treatment of organic pollutants and pathogens.

Present paper reports the study of single crystal X-ray diffraction of the compound 4-Amino-N-(3-chloropyrazin-2yl)benzene-1-sulfonamide which crystallizes in an orthorhombic crystal system with the space group Pbca having precise unit cell parameters a = 11.5260(19)A, b = 9.6270(16)A, c = 22.099(5)A, Z = 8 and V = 2452.1(8)A3. The structure was solved by direct methods and was refined by full-matrix least-squares based on F2. After subsequent cycles of refinement, the structure was converges to the Goodness-of-Fit (S) = 1.33. The molecule was adopted as a non-planar structure with a dihedral angle of 89.95°. In the crystal, molecules are held together through intermolecular N–H…O and C–H…O interactions. The nitrogen (N) atom of pyrazine ring has exhibited trifurcated intramolecular relations through C–H…N, N…C, and N…O incorporating S(5), S(6), and S(7) ring motifs, respectively. The intermolecular interactions were analyzed, and their percentage of contribution towards crystal packing was computed using Hirshfeld surface analysis. Also, interaction energies between the different pairs of molecules were analyzed, visualized and estimated using the energy density model of B3LYP/6-31G(d,p).

In the present study, copper (II) complex of 4, 4′-di-tert-butyl-2,2′-bipyridine [Cu (C18H24N2) (NO3)2], 1 is investigated through its synthesis and characterization using elemental analysis technique, infra-red spectroscopy, and single-crystal analysis. The compound 1 crystallizes in orthorhombic space group P212121. The copper atom in the mononuclear complex is hexa coordinated through two nitrogen and four oxygen atoms from bipyridine ligand and nitrate ligands. The thermal analysis depicts the stability of the entitled compound up to 170 °C, and the decomposition takes place in different steps between 170 and 1000 °C. Furthermore, quantum chemical techniques are used to study optoelectronic, nonlinear optical, and therapeutic bioactivity. The values of isotropic and anisotropic linear polarizabilities of compound 1 are calculated as 41.65 × 10−24 and 23.02 × 10−24 esu, respectively. Likewise, the static hyperpolarizability is calculated as 47.92 × 10−36 esu using M06 functional compared with para-nitroaniline (p-NA) and found several times larger than p-NA. Furthermore, the antiviral potential of compound 1 is studied using molecular docking technique where intermolecular interactions are checked between the entitled compound and two crucial proteins of SARS-CoV-2 (COVID-19). Our investigation indicated that compound 1 interacts more vigorously to spike protein than main protease (MPro) due to its better binding energy of −9.60 kcal/mol compared with −9.10 kcal/mol of MPro. Our current study anticipated that the above-entitled coordination complexes could be potential candidates for optoelectronic properties and their biological activity.

This work compares the dielectric properties of two new materials. One was 0.88 bismuth manganite–0.12 lead titanate (noted BM–PT hereafter) ceramics composite obtained by standard high-temperature sintering. The second composite was obtained from powdered ceramics dispersed in epoxy glue (noted BM–PT–epoxy). The occurrence of four phases in the ceramics, using X-ray powder diffraction (XRD), was recognized: orthorhombic Pbam, cubic Pn 3 ‾ m, cubic Pm 3 ‾ m, and monoclinic P2/m phase. Pseudo-Voigt function fitting confirmed significant structural disorder in the BiMn2O5 crystal lattice. Analysis of broadband dielectric spectroscopy data confirmed the applicability of the small polaron model to explain detected relaxation processes. Involvement of oxygen vacancies in relaxation and their correspondence to ordered, uniform potential wells in crystal lattices was deduced. Electric conductivity relaxation times behavior proved the sensitivity of the ceramics’ electrical features to hydrostatic pressure. BM–PT–epoxy composite exhibited dielectric permittivity and losses two orders of magnitude lower than those of BM–PT ceramics that opened new prospects to application. One relaxation process in BM–PT–epoxy composite related to the ceramics fill contribution. Other induced relaxation, observed only in this composite, was attributed to interactions at interfaces between the introduced powdered ceramics and the epoxy glue matrix. We showed that stresses generated either by hydrostatic pressure or through the interfacial interaction of epoxy matrix led to the same results: relaxation times shortening.

Solid polymer electrolytes have been broadly studied due to their wide applications in various electrochemical devices. In the present work, the electrical properties of polyaniline and its composites with BaSO4 have been studied. The polymerization of aniline monomer via the ordinary chemical polymerization process showed an amorphous structure. Whereas, in the presence of BaSO4 as a seed, the aniline is polymerized in an orthorhombic crystalline structure on the BaSO4-surface. Two composite samples of PANI and BaSO4 with different amounts of BaSO4 (1.5 and 2.5 wt%) were prepared and analyzed using XRD, FT-IR, SEM, and XPS techniques. The ac- electrical studies on the composites showed an enhancement in the electrical conductivity of PANI due to the addition of BaSO4. Ac- conductivity at frequency 500 kHz, and 100 °C, showed values of 1.9 × 10−3, 5.4 × 10−4, 1.6 × 10−1, and 1.9 × 10−1 S/cm for PANI, BaSO4, BaSO4/PANI 1.5 wt%, and BaSO4/PANI 2.5 wt%, respectively.

In the current report, pure V2O5, a series of Gd doped V2O5 (1 wt%, 3 wt%, 5 wt% and 10 wt%) and graphene integrated Gd–V2O5 photocatalysts have been prepared using a facile wet chemical approach. The effect of Gd+3 ions substitution and RGO support on V2O5 was studied by the different analytical techniques. X-ray diffraction (XRD) results showed the orthorhombic crystal structure of synthesized samples with crystallize size in range of 22–35 nm. Morphological analysis showed nanorods and nanorod arrays like appearance of V2O5, Gd–V2O5 and GdV-2O5/RGO, respectively. Gd–V2O5 and Gd–V2O5/RGO exhibited enhanced optical response in the visible region along with decrease in the band gap values for Gd doped V2O5 samples. BET surface area of Gd–V2O5 and Gd- V2O5/RGO was calculated as 12.39 g/m2 and 15.35 g/m2 that was found to be higher than pristine V2O5. To study the photocatalytic activity of synthesized photocatalysts, methylene blue (MB) was chosen as model pollutant. Among the Gd doped V2O5 samples, highest photocatalytic activity (45.62%) was achieved by optimal concentration of 5 wt% Gd–V2O5 that is accredited to effective separation of electron-hole pairs. While Gd–V2O5/RGO showed 2.1 times higher dye removal (97.12%) than unsupported Gd–V2O5, under the visible light irradiation. The significantly high photocatalytic activity of Gd–V2O5/RGO is due to the synergistic effect aroused by combined action of Gd+3 ions doping and advantageous properties of highly conductive and large surfaced graphene. Recycling experiments for V2O5 derivatives showed good stability and recyclability of photocatalysts. Additionally, Gd–V2O5/RGO was found to be more potential anti-bacterial agent than V2O5 and Gd–V2O5.

Acta crystallographica / B 77(6), 986 - 995 (2021). doi:10.1107/S2052520621010088, A new six-membered cyclic alkanolamine with chemical formula C$_6$H$_{15}$N$_3$O$_3$ was synthesized by the reaction of glycolaldehyde with gaseous ammonia. The molecular structure, characterized by a hexagonal ring of alternating carbon and nitro��gen atoms with three hy��droxy��methyl groups attached to the carbon atoms, could not be unambiguously determined by elemental analysis and $^1$H/$^{13}$C/$^{15}$N NMR. The molecular structure and conformation were further determined using a combination of vibrational spectroscopy (IR and Raman) and real-space pair distribution function (PDF) analysis. The crystal structure was determined ab initio from laboratory X-ray powder diffraction (XRPD) with orthorhombic space group Ama2 (No. 40) and unit-cell parameters a = 12.1054 (2) ��, b = 13.5537 (2) �� and c = 5.20741 (8) ��. Consistent structure models could be obtained by symmetry-independent PDF and PDF-Rietveld co-refinements. Independent local structure refinements indicate that the most likely deviations from the average structure consist of small tilting and translational distortions of hydrogen-bonded molecular stacks. Thermal analysis (TG/DTA) and temperature-dependent XRPD measurements were also performed to determine the thermal behavior., Published by Wiley-Blackwell, Oxford [u.a.]

Different phases of tungsten trioxide (WO3) nanoparticles were synthesised by hydrothermal method involving the extracts of avverhoea bilimbi, citrus limon and tamarindus indica as capping agents. These synthesized nanomaterials were characterized through X-ray diffraction, Raman spectra, Transmission electron micrographs, diffuse reflectance spectra and photoluminescence spectral techniques. The X-ray diffraction patterns and Raman spectra corroborate the formation of different crystal phases viz., monoclinic (m-WO3), orthorhombic (o-WO3) and hexagonal (h-WO3). The morphological and topographical studies were acquired from SEM and TEM images. The surface parameters were examined from BET isotherms. The absorption spectra reveal that the optical band gap energy is found to be higher for h-WO3. The adsorption of Cu(II) ions were found to be effective provided with optimum conditions and the adsorption capacity was found to be 174.5 mgg−1 by the h-WO3 nanoparticles. A study on Langmuir, Freundlich, D–R and Temkin isotherm models, deviation in D–R model implies that the adsorption is chemisorption process and follows pseudo-second order kinetics. The adsorption process is found to be spontaneous and exothermic from the thermodynamic parameters.

Perovskite Solar Cells (PSC) based on cesium lead triiodide (CsPbI3) perovskite have received great attention. However, the quality and thickness of perovskite active layers are still far from the level of perfection due to the limited solubility of the perovskite materials for PSC. Here, eco-friendly methylammonium acetate (MAAc) solution was used for stirring the CsPbI3 perovskite to transform from the yellow (orthorhombic) phase to the black (cubic) phase without additives. The high performance of CsPbI3 PSC has been achieved by annealing at low temperature with multiple coating, without any additives and anti-solution treatment, based on the combination of good film morphology, low-defect surface and longer carrier diffusion length reported for fabrication of good quality perovskite films in full air conditions. CsPbI3 perovskite film changes from yellow to black phase at low temperature on MAAc solution. Increasing thickness can improve the absorption of incident light and consequently improve the Power Conversion Efficiency (PCE) of 14.4% by significantly elevated device parameters of inverted planar PSC. The results reveal that the multiple coatings of CsPbI3 on MAAc solution without additives is a promising choice for good-stability and effective PSC.

For the first time, AA h boron nitride (BN) crystal, assigned to an orthorhombic space group (No. 31, Pm21), is reported. The structure of BN nanotubes is reinterpreted as a helix, resulting from texture and helical growth of the AA h BN crystal used., AA h boron nitride (BN) crystal, assigned to an orthorhombic space group (No. 31, Pm21), is reported here. This new AA h BN crystal exhibits a ‘linear’ morphology for high-resolution transmission electron microscopy (HRTEM) and a (non-hexagonal) ‘diagonal’ electron-diffraction pattern, which have been experimentally demonstrated in this article. It is also demonstrated that this new crystal is the basic structure of multi-walled BN nanotubes (BNNTs) existing in the form of a helix. The helical AA h BNNTs exist in a metastable phase owing to 〈200〉 texture growth of the orthorhombic crystal, where the energy is ∼15 meV higher than that of stable AB or AA′ BN. It is shown that the typical scanning electron microscope ‘fluffy cotton-like’ morphology of BNNTs is due to secondary growth of diverse BN sheets (including mono-layers) on incoherently scrolled wall strands of BNNTs, providing further evidence for the helical structure with HRTEM evidence for a left-handed helix.

0–5% Pd-doped Bi2MoO6 nanoplates as visible-light-driven photocatalysts were successfully prepared in this research. The XRD patterns of as-prepared Pd-doped Bi2MoO6 samples were indexed to pure orthorhombic Bi2MoO6 phase with no impurity detection. The Raman and FTIR wavenumbers of Pd-doped Bi2MoO6 nanoplates were significantly shifted by the change of energy bonds in Bi2MoO6 nanoplates, including the TEM characterization of the growth of nanoplates through the exposure {020} facet. Main symmetric stretching vibration of MoO6 containing in Pd-doped Bi2MoO6 nanoplates were also detected. XPS of 3% Pd-doped Bi2MoO6 nanoplates revealed the binding energies of Pd 3d5/2 and Pd 3d3/2 core levels, which are indicative of incorporated Pd2+ ions in Bi2MoO6 lattice. The photocatalytic activities of Bi2MoO6 with and without being loaded with Pd dopant monitored through the degradation of rhodamine B were increased from 38.36% for Bi2MoO6 to 97.12% for 3% Pd-doped Bi2MoO6 photodegraded by h+ and ·O2− main active radicals. The 3% Pd-doped Bi2MoO6 nanoplates were very stable and reusable for wastewater treatment.

This manuscript is discussing the growth of a new class semi-organic nonlinear crystal l-Lysine hydrogen chloride (LLHC) was grown by slow evaporation method using a mixed solvent of deionized water + ethanol and pure deionized water. The crystal crystallizes in orthorhombic space group of P212121. Lattice parameters were revealed by single crystal X-ray diffraction analysis. The FT-IR spectral analysis was performed on the grown crystal LLHC to identify its functional groups. The position of protons and carbons was determined by the NMR technique. The grown crystal was characterized by optical transparency through UV–Vis range with a short cutoff wavelength of 212nm. Thermal and physiochemical stability of the title crystal was found out through the TG-DTA analysis, which proves the crystal stability up to 251.4 °C. Brewster’s point method was used to find out the refractive index of the grown compound LLHC. Vickers’s microhardness test was performed on LLHC to find out its mechanical stability. The second harmonic generation (SHG) of the grown crystal LLHC was confirmed by the Kurtz-perry powder method and the SHG efficiency was compared with the known Potassium Dihydrogen phosphate (KDP) standard. By using a minimal bactericidal concentration (MBC) benchmark, their antibacterial activity was evaluated. The grown crystal shows long-term and outstanding antibacterial activity against E.coli and S.aureus.

K0.5Na0.5NbO3 (KNN) particles were prepared by a solid–state method. X–ray diffraction, scanning electron microscopy, UV–visible spectrophotometry, and electrochemical impedance spectroscopy were used to study the structure, morphology, and properties of the samples. The obtained KNN is a ferroelectric material with orthorhombic perovskite structure at room temperature. The KNN particles can be used as piezo/photo–bicatalysts for degrading organic pollutants by utilizing vibrational and solar energy; the catalytic activity of the particles can be significantly improved owing to their polarization under an applied electric field. Poled KNN particles show a bicatalytic degradation ratio of rhodamine B (RhB) dye reaching 92% after 60 min. The results indicate that the KNN particles can be applied as attractive ferroelectric catalysts for organic pollutant degradation.

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) A, b = 25.2962(4) A, с = 32.5478(6) A, V = 19112.8(6) A3, 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.

The quaternary selenide Ba4GeSb2Se11 was prepared by a high-temperature solid state reaction method. Ba4GeSb2Se11 crystallizes in an acentric orthorhombic space group Cmc21 with the lattice constants a = 9.370(11) A, b = 25.850(0) A, and c = 8.798(10) A. The compound is composed of a [SbSe3]3- trigonal pyramid, [GeSbSe5]3- dimers, V-shaped Se32-, and the adjacent Ba2+ ions. It has indirect band gap of 1.35 eV and exhibits a second harmonic generation intensity of about 0.2 times that of the benchmark compound AgGaS2 at the same particle size. Interestingly, theoretical analyses show that the central Se atom of Se32- has the largest contribution (8.1%) to d31 compared to that of other Se atoms, which may be due to its easy swing in the a-axis direction.

We provide the material synthesis method, crystal structure information, and characterization of a novel mixed-valent metal oxide KIn0.33IIITe0.67VITe2IVO7, closely related to zirconolite (CaZrTi2O7), a radioactive waste immobilized material, having a 3D framework. The reported metal oxide containing an alkali-metal cation (K+), main-group cation (In3+), tellurate, and tellurite has been synthesized as both single crystals and a pure polycrystalline phase through a hydrothermal synthesis method. Single-crystal X-ray diffraction indicates that KIn0.33Te2.67O7 crystallizing in the orthorhombic space group Cmcm (No. 63) reveals a 3D framework structure with a 1D channel consisting of Te/InO6 octahedra and TeO4 polyhedra. An interesting transition reaction from KIn0.33Te2.67O7 to KIn(TeO3)2 under hydrothermal conditions at 230 °C is discussed.

Oxide crystals have been widely used in the nonlinear optical (NLO) field in the ultraviolet-visible and near-infrared region. Most of the traditional oxide crystals are restricted in the mid-infrared region due to their narrow transmission window. Hence, attempting to extend infrared cutoff wavelength of oxide has attracted much attention. In our work, we reported two new tellurate Li 2 TiTeO 6 (LTT) and Li 2 SnTeO 6 - (LST) with broad transparent region 0.38-6.72 and 0.38-6.86 μm, respectively, which could be excellent candidates for the mid-infrared NLO application. Both LTT and LST are crystallized in the orthorhombic space group P nn 2. The LTT crystal exhibits intense powder second-order generation efficiency (26×KDP) under the fundamental wavelength of 1064 nm. The first-principles calculations and dipole moments were used to illustrate the results of the powder second-harmonic generations based on the crystal structures. Our results provide a novel oxide NLO crystal with a strong SHG and wide transparency range. It also paves a way to design new oxide mid-IR NLO crystals.

In this work, we report the sol–gel spin-coated novel thin film Aurivillius Phase Layered Bismuth titanate (Bi4Ti3O12, BTO) thin film coated on FTO glass substrate annealed at 700 °C was prepared and its detection of mercury ion. The structural orientation, surface morphology, chemical composition, vibrational, and optical properties of the prepared thin film were characterized using XRD, SEM, XPS, Raman, UV–Vis, and PL, respectively. From the XRD analysis, the crystal growth is well preferred in (117) plane corresponding to the orthorhombic structure of BTO. SEM images of the prepared thin film exhibited an anisotropic plate-like grained structure. Photoluminescence spectra showed a good optical emission peak at 545 nm. In Raman spectra, the observed phonon modes are well correlated to the orthorhombic phase of BTO thin films. XPS confirmed the oxidation states of Bi4Ti3O12 thin film. The electrocatalytic activity of the prepared BTO thin film electrode concerns mercury detection using cyclic voltammetry (CV) and linear sweep voltammetry (LSV) technique. CV analysis disclosed that the prepared thin film electrode is very active in the electrochemical performance of heavy metal (Hg) detection. LSV result reveals that the prepared thin film exhibits enhanced sensitivity and lower detection limit of electrochemical Hg detection. From the electro-oxidation studies, the BTO thin film electrode acts as a favorable candidate for the application of heavy metal detection.

An X-ray diffraction study aimed at establishing the subtle details of the electron density and anharmonicity of the atomic vibrations in a stoichiometric monodomain single crystal of potassium niobate, KNbO3, has been conducted at room temperature (orthorhombic ferroelectric phase Amm2). The cation and anion displacements obtained from the experiment are weakly anharmonic without any manifestation of structural disorder. The chemical bond and interatomic interactions inside and between crystal substructures at the balance of intracrystalline forces are characterized in detail. The role of each of the ions in the formation of the ferroelectric phase was studied and the features of the electron-density deformation in the niobium and oxygen substructures, and the role of each of them in the occurrence of spontaneous polarization are established. The position-space distribution of electrostatic and quantum forces in KNbO3 is restored. It is emphasized that for the completeness of the analysis of the nature of the ferroelectric properties it is necessary to consider both static and kinetic electronic factors, which are of a quantum origin. The experimental results and theoretical estimations by the Kohn–Sham calculation with periodic boundary conditions are in reasonable agreement, thus indicating the physical significance of the findings of this study.

A new pyrophosphate(V) of the formula Co5Cr2(P2O7)4 was obtained in the system Co2P2O7–Cr4(P2O7)3 as a result of solid-state reactions taking place between different reactants. The new compound crystallizes in the orthorhombic system and belongs to the family of pyrophosphates of the general formula M52+M23+(P2O7)4 and is probably isostructural with Fe52+Fe23+(P2O7)4. Powder diffraction pattern, infrared spectrum and SEM image of the new compound were presented. As a new potential inorganic pigment, Co5Cr2(P2O7)4 was tested for its thermal stability, particle size distribution and colour properties, which were studied both for powder and after introduction into organic matrix and leadless ceramic glaze. The colour of Co5Cr2(P2O7)4 powder was defined as deep grey with the colour coordinates L*/a*/b* = 60.63/-1.42/-3.41 and according to the hue angle (h° = 247.39°) it belongs to the blue region. Co5Cr2(P2O7)4, with its relatively high thermal stability (t m = 1230 ± 10 °C) and appropriate colour properties, is a good candidate to be used as inorganic pigment for colouring of acrylic paints. In the case of leadless glaze, the obtained compound acts as a dye.

Environment-friendly pigments based on AFeO3 (A = La, Pr, Nd, Sm, Gd, Tb, Y or Yb) with high near-infrared (NIR) reflectance were synthesised by a coprecipitation method at 1200 °C. The Rietveld refinement analysis showed single-phase orthorhombic perovskite for all compositions. All pigments, which showed reddish hues, offered good colour stability after mixing these pigments in powder form with siloxane transparent paint and two different glazes. The powder–paint mixtures produced with GdFeO3, TbFeO3 and YFeO3 pigments have the highest NIR solar reflectance, reaching values of R = 50%. The temperature shielding studies conducted using TbFeO3 pigment–paint mixture for a roof coating yielded a reduction of 3.2 °C in comparison to a commercial pigment. Moreover, the glazes that were pigmented using GdFeO3, TbFeO3 and YFeO3 compositions also presented the most intense reddish colours. A study of the thermal and chemical stability of the pigment with the highest NIR solar reflectance showed good stability in both cases. The reddish pigments that were prepared can therefore be good candidates for use in different applications such as cool pigments or pigments for ceramic glazes at high temperatures.

Nb2O5–TiO2 nanomaterials containing 0.5 and 10 mol % TiO2 have been synthesized by the programmed deposition method. The products have been characterized by modern physicochemical methods The Nb2O5–TiO2 nanomaterials have a crystal structure of orthorhombic Nb2O5 (T-phase). Individual niobium oxide is composed of nanoparticles with an average size of 15 ± 3 nm; increasing the TiO2 content entails microstructural changes. For the Nb2O5–TiO2 coatings, a set of chemoresistive gas-sensing properties has been studied. Of all the analyzed gases, the highest sensitivity was recorded for oxygen and hydrogen sulfide. It has been shown that the sample with 5% TiO2 is most sensitive to О2 and H2S, which is explained by the formation of additional oxygen vacancies.

To study the cyclopentane sorption sites and the effect of sorption on the H-ZSM-5 structure, crystal of H-ZSM-5 were prepared by burning out the tetrapropylammonium cations in air. For the adsorption of cyclopentane into H-ZSM-5 crystal, the crystal was treated with zeolitically dried cyclopentane for 6 h at 297 K, and then evacuated for 600 s at this temperature and 1.1 × 10–4 Pa. The structure of a single crystal of cyclopentane sorption complex of dehydrated H-ZSM-5 (MFI, |H3.8(C5H10)1.47|[Al3.8Si92.2O192]-MFI, Si/Al = 24) has been determined crystallographically using synchrotron X-radiation in the orthorhombic space group Pnma; a = 20.141(4), b = 19.944(4), c = 13.439(3) A. It was refined using all intensities to the final error indice R1 = 0.072. The 1.47 cyclopentane molecules per unit cell are located between 5-rings in zigzag channel. The cyclopentane molecules are located perpendicular to the 10-rings of zigzag channel and parallel to the 5-rings of H-ZSM-5 framework at the center of them. Each cyclopentane molecule is held in place by 16 hydrogen bonds between all hydrogen atoms of cyclopentane and framework oxygen atoms of its 5- and 10-rings: C···O ca. 3.318 ~ 3.992 A.

La estructura cristalina del compuesto ácido 2-E-((4-hidroxifenil) diazenil) benzóico se resolvió por medio del método de fase intrínseca usando datos de difracción de rayos X de monocristal, encontrando que la molécula cristaliza en el sistema cristalino ortorrómbico con grupo espacial Pbca. Dentro de su celda unidad hay cuatro moléculas por unidad asimétrica que son confórmeros moleculares. Estos confórmeros forman hélices beta a lo largo de la dirección [010]. A partir de los datos estructurales se realizó el cálculo de superficies de Hirshfeld determinando, a partir de ellas, sus correspondientes diagramas de huellas dactilares bidimensionales, lo que permitió estudiar las interacciones intermoleculares que más contribuyen al empaquetamiento cristalino. Así, se pudo determinar que la principal contribución a la superficie general está dada por los contactos H···H (34,8%), seguida de interacciones O···H/H···O (27%) y C···H/H···C (18,6%). También fueron calculadas las redes energéticas de interacción con un nivel de teoría DFT/B3LYP/6-31G(d,p), permitiendo cuantificar los valores de cada componente que aportan a la energía total, siendo las interacciones de dispersión (-57,5 kJ/mol) las que más contribuyen en la formación del empaquetamiento cristalino para este compuesto.

We synthesized single crystals of marokite (CaMn2O4)-type orthorhombic manganese (II,III) oxide, γ-Mn3O4, in a multianvil apparatus at pressures of 10-24 GPa. The magnetic, electronic, and optical properties of the crystals were investigated at ambient pressure. It was found that γ-Mn3O4 is a semiconductor with an indirect band gap Eg of 0.96 eV and two antiferromagnetic transitions (TN) at ∼200 and ∼55 K. The phase stability of the γ-Mn3O4 crystals was examined in the pressure range of 0-60 GPa using single-crystal X-ray diffraction and Raman spectroscopy. A bulk modulus of γ-Mn3O4 was determined to be B0 = 235.3(2) GPa with B' = 2.6(6). The γ-Mn3O4 phase persisted over the whole pressure range studied and did not transform or decompose upon laser heating of the sample to ∼3500 K at 60 GPa. This result seems surprising, given the high-pressure structural diversity of iron oxides with similar stoichiometries. With an increase in pressure, the degree of distortion of MnO6 polyhedra decreased. Furthermore, there are signs indicating a limited charge transfer between the Mn3+ ions in the octahedra and the Mn2+ ions in the trigonal prisms. Our results demonstrate that the high-pressure behavior of the structural, electronic, and chemical properties of manganese oxides strongly differs from that of iron oxides with similar stoichiometries.

Three new alkali-metal manganese fluoride selenates, A2Mn(SeO4)F3 (A = K, Rb, Cs), were prepared through hydrothermal redox reactions. The products consisted of one-dimensional polymeric anionic ∞[Mn(SeO4)F3]2- chains, where the A+ cations are connected by O and/or F atoms to form blocks with two-dimensional layers. A2Mn(SeO4)F3 (A= Rb, Cs) is isostructural with the monoclinic space group P21/c, while K2Mn(SeO4)F3 crystallizes in the orthorhombic space group Pbcn. A2Mn(SeO4)F3 (A = K, Rb, Cs) forms spin chains of Mn3+ with different Mn-F-Mn bridges, which showed canting antiferromagnetic behaviors. Single-crystal magnetic measurements revealed that the magnetic moments of the Mn ions were more canted for larger alkali-metal compounds in an antiferromagnetically ordered state.

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.

We propose a unified thermodynamic model of flow-induced crystallization of polymer (uFIC), which incorporates not only the conformational entropy reduction but also the contributions of flow-induced chain orientation, the interaction of ordered segments, and the free energy of crystal nucleus and crystal morphology. Specifically, it clarifies the determining parameters of the critical crystal nucleus size, and is able to account for the acceleration of nucleation, the emergence of precursor, different crystal morphologies and structures induced by flow. Based on the nucleation barrier under flow, we analyze at which condition precursor may occur and how flow affects the competition among different crystal forms such as orthorhombic and hexagonal phases of polyethylene. According to the uFIC model, the different crystal morphologies and structures in the flow-temperature space have been clarified, which give a good agreement with experiments of FIC.

In this work, Lu7O6F9 microcrystals with various novel morphologies, including hand broom-like nanorods, nanoparticles, hexagons, spindle-like nanoparticle aggregates, hexagonal prisms and microrods, were prepared via ionic liquid-assisted two-phase method and following calcination approach. Ionic liquid was used as F− resource, morphology controller and two-phase solvent. The effect of preparation condition on the phases and morphologies of the precursors as well as the calcined products was studied in detail. The crystallographic structure of Lu7O6F9 was also confirmed by the down-conversion (DC) spectra of Lu7O6F9: Eu3+ phosphor with Eu3+ ion as the structure probe. Besides, different concentration of Yb3+ ions were introduced to the host to obtain Lu7O6F9: Yb3+, Er3+ phosphors, in case of subsequent investigation on the up-conversion (UC) luminescence properties, UC mechanism and followed temperature sensing behavior. Color-tunable UC emissions were realized and the mechanism was discussed. Furthermore, the optical temperature sensing behavior of orthorhombic Vernier lutecium oxyfluoride was investigated for the first time. The influence of Yb3+ content on the sensing sensitivity was also elaborated. These results imply that the as-prepared Lu7O6F9: Yb3+, Er3+ phosphors could be considered as candidates in color-tunable displaying and optical thermometers.

Report on systematic theoretical investigations of the effect of a mixed tin–lead cation strategy on structural, electronic and optical properties of orthorhombic methylammonium lead bromide perovskite using state-of-the-art first-principles calculation based on the hybrid density functional theory method. Our findings reveal that the band gap value of the alloy can be progressively tuned from pristine MAPbBr3 to MASnBr3, showing a quasi-linearly with the Sn concentration. Therefore, the band gap value is reduced from 2.7 eV to 1.58 eV when 75% amounts of Sn are incorporated into perovskite lattice. The improved absorption peaks toward visible region are observed owing to the increased composition of Sn substitutional at Pb in perovskite structures. Moreover, the solar cell performance parameters are also investigated using numerical device simulation. Our simulations show that the efficiencies of mixed Sn-Pb perovskite -based devices are significantly enhanced up to 11% compared with those based on pristine MAPbBr3. This result highlights MAPb0.25Sn0.75Br3 as a promising less toxic absorber for solar cell devices with the greatest simulated efficiency of 23.2%. Our findings suggest that a cation mixing scheme can be explored to tune the stability, band gap, and device performance of perovskite-based materials, which can be notably effective for designing high-efficiency performance of Sn-Pb-based mixed bromide perovskite solar cells.

A novel decavanadate salt Mg(H2O)6(C6H14N2)2V10O28·8H2O is obtained by the reaction of vanadium oxide and 1,4-diazabicyclo [2.2.2] octane (DABCO). The title compound is characterized by infrared (IR) spectroscopy and powder X-ray diffraction (XRD). The spectroscopic characterization confirms the presence of the different groups in the structure. Powder XRD confirms the purity of the phase. Optical properties are recorded at room temperature using UV-Visible spectroscopy in the spectral range of 250-800 nm. According to the single crystal XRD analysis, the structure of the compound is orthorhombic: a = 17.927(6) A, b = 15.798(6) A, c = 15.723(5) A, V = 4452.8(7) A3, and Z = 4. The formula unit of Mg(H2O)6(C6H14N2)2V10O288H2O is formed by a decavanadate group, the $$\text{Mg(}{{\text{H}}_{2}}\text{O)}_{6}^{2+}$$ polyhedron, two organic (C6H14N2)2+ cations, and eight water molecules. In the crystal, molecules are linked by O–H…O and N–H…O hydrogen bonds, forming a three-dimensional network.

Recently, single-crystals of tin selenide (SnSe) have drawn immense attention in the field of thermoelectrics due to their anisotropic layered crystal structure and ultra-low lattice thermal conductivity. Layered SnSe has an orthorhombic crystal structure (Pnma) at ambient conditions. However, the cubic rock-salt phase (Fm3̄m) of SnSe can only be stabilized at very high pressure and thus, the experimental realization of the cubic phase remains elusive. Herein, we have successfully stabilized the high-pressure cubic rock-salt phase of SnSe by alloying with AgBiSe2 (0.30 ≤ x ≤ 0.80) at ambient temperature and pressure. The orthorhombic polycrystalline phase is stable in (SnSe)1−x(AgBiSe2)x in the composition range of 0.00 ≤ x < 0.28, which corresponds to narrow band gap semiconductors, whereas the band gap closes upon increasing the concentration of AgBiSe2 (0.30 ≤ x < 0.70) leading to the cubic rock-salt structure. We confirmed the stabilization of the cubic structure at x = 0.30 and associated changes in the electronic structure using first-principles theoretical calculations. The pristine cubic SnSe exhibited the topological crystalline insulator (TCI) quantum phase, but the cubic (SnSe)1−x(AgBiSe2)x (x = 0.33) showed a semi-metallic electronic structure with overlapping conduction and valence bands. The cubic polycrystalline (SnSe)1−x(AgBiSe2)x (x = 0.30) sample showed n-type conduction at room temperature, while the orthorhombic (SnSe)1−x(AgBiSe2)x (0.00 ≤ x < 0.28) samples retained p-type character. Thus, by optimizing the electronic structure and the thermoelectric properties of polycrystalline SnSe, a high zT of 1.3 at 823 K has been achieved in (SnSe)0.78(AgBiSe2)0.22., AgBiSe2 alloying in SnSe tailors its crystal and electronic structures, which boost its thermoelectric figure of merit to 1.3.

Chalcogenides with diamond-like (DL) structures are a treasury of infrared nonlinear optical (NLO) materials. Here, a ternary Hg-based chalcogenide with a defect DL structure, Hg3P2S8, is synthesized by solid-state reaction. Driven by the highly distorted [HgS4] tetrahedra, this compound displays an interesting structural symmetry degradation from tetragonal to orthorhombic compared with its analogue Zn3P2S8. Meanwhile, the overall performances of Hg3P2S8 are quite remarkable, including a very strong phase-matchable second-harmonic generation (SHG) response (4.2 × AgGaS2), large band gap (2.77 eV), wide IR transparent range (0.45-16.7 μm), and high laser-induced damage threshold (4 × AGS). Furthermore, the theoretical analysis and local dipole moment calculations elucidate that the highly distorted [HgS4] tetrahedra contribute a lot to the enhancement of the SHG effect. This discovery will motivate the exploration of other DL Hg-based chalcogenides serving as high-performing mid-IR NLO materials.

The most generally used slow evaporation technique at ambient temperature is used to develop L-glutamine barium acetate (LGBA) materials for a variety of applications. The crystallinity, cell parameters (a = 16.22, b = 7.8 and c = 5.13), and space group (P212121) of the grown material are confirmed through X-Ray diffraction test and shows the grown material belongs to orthorhombic structure. The optical analysis clearly shows that LGBA crystals have higher transparency window from 233 to 800 nm, and Eg = 5.80 eV demonstrates the prepared crystals are suitable for optical applications. In addition, the important optical constants such as extinction coefficient, refractive indices, skin depth and optical conductivity are strongly depend on photon energy of the LGBA material indicating the phototunable nature of the material. The mechanical properties are validated with the aid of Vickers' microhardness measurement and it shows the work hardening coefficient of LGBA material and its value 3.7 which suggests the grown LGBA belongs to the class of soft material. Morphology of the grown material such as crystalline size, shape and purity is analyzed via SEM and HRTEM measurement. The SHG efficiency of the LGBA crystal grown is 1.33 times greater than that of the KDP crystal, because Ba+ ions strengthen the SHG efficiency of LGBA, as estimated by Kurtz and Perry's technique. Electrical results have documented the good conducting properties of LGBA crystal. The electrical study clearly identifies the grown crystal is less defective, good quality material because AC conductivity is high at high-frequency region. An antimicrobial assay validates that the LGBA substance is used to treat fungal and bacterial infections.

The pressure-induced structural phase transitions in bismuth tungstate Bi2WO6 have been studied using neutron diffraction and Raman spectroscopy at high pressures up to 7 and 30 GPa, respectively. A rich structural polymorphism was revealed. At P ≃ 3.5 GPa a phase transition from the initial orthorhombic phase of P21 ab symmetry to an orthorhombic phase of B2cb symmetry was observed. This transition is caused by the complex spatial rotation of the WO6 octahedra. A subsequent isostructural phase transition to another orthorhombic phase of B2cb symmetry was detected at P ≃ 5.9 GPa, accompanied by changes in both the mutual rotation and tilting of the oxygen octahedra with respect to the crystal b axis. Two more pressure-induced phase transitions in Bi2WO6 at high pressures of 11.5 and 20 GPa were observed in the Raman spectra. These pressure-driven phase transitions in bismuth tungstate are accompanied by anomalies in the pressure dependences of the unit-cell parameters, bond lengths and angles, and in the vibrational modes.

WO3/CeO2 heterostructured nanocomposites containing different WO3 ratios (0.1, 0.3, 0.5, and 1.0 wt %) were synthesized by a precipitation method. The coupling of CeO2 and WO3 with a high specific surface area noticeably enhanced the photocatalytic activity of indigo carmine (IC) degradation under visible-light irradiation. The degradation rate constants (k) of 0.5 wt % WO3/CeO2 nanocomposites reached 4 and 5 times higher than those of CeO2 and WO3, respectively. Regarding the experimental results, the X-ray diffraction (XRD) patterns of the CeO2 spherical nanoparticles and rod-shaped WO3 were assigned to the cubic fluorite and orthorhombic phase structures, respectively. The increasing photocatalytic activity of nanocomposite samples could be attributed to the heterojunction of the photocatalysts with efficient charge separation and strong oxidative ability, which were confirmed by the photoluminescence spectra and diffuse reflectance spectrometry. The staggered heterojunction of the nanocomposite promoted efficient electron transfer and suppressed the recombination of photogenerated electrons and holes during the process.

La0.4Pr0.25Ca0.35-xAgxMnO3 samples were elaborated using sol–gel method. X-ray diffraction study indicates that the investigated compounds exhibit an orthorhombic structure with Pbnm space-group sy...

L-Alanine (LA) is a promising nonlinear optical material from the amino acid category. The results of thorough deliberations on physiochemical and optical properties of pure and mixed forms of LA attracted many researchers. In this context, ammonium bromide added LA crystals were grown by solvent evaporation process and they were analyzed through various characterization tools. The orthorhombic crystal system and the slight intensity variation were noticed by diffraction studies. The vibrational lines of diverse functional groups and element identification were made by FT-IR and EDAX analysis, respectively. The optical properties were evaluated to witness the transparency to the visible light along with UV lower limiting wavelength of 245 nm. The surface topography and melting point were analyzed through SEM and thermal studies, respectively. Mechanical behavior was examined through hardness test. The crystal under study has shown improved second harmonic generation efficiency compared to pure LA as revealed by Kurtz powder method.

Copper(I) selenide-nanocrystalline semiconductor was synthesized via one-step mechanochemical synthesis after 5 min milling in a planetary ball mill. The kinetics of synthesis was followed by X-ray powder diffraction analysis and specific surface area measurements of milled 2Cu/Se mixtures. The X-ray diffraction confirmed the orthorhombic crystal structure of Cu2Se with the crystallite size ∼25 nm. The surface chemical structure was studied by X-ray photoelectron spectroscopy, whereby the binding energy of the Cu 2p and Se 3d signals corresponded to Cu+ and Se2− oxidation states. Transmission electron microscopy revealed agglomerated nanocrystals and confirmed their orthorhombic structure, as well. The optical properties were studied utilizing ultraviolet-visible spectroscopy and photoluminescence spectroscopy. The direct bandgap energy 3.7 eV indicated a blue-shift phenomenon due to the quantum size effect. This type of Cu2Se synthesis can be easily adapted to production dimensions using an industrial vibratory mill. The advantages of mechanochemical synthesis represent the potential for inexpensive, environmentally-friendly, and waste-free manufacturing of Cu2Se.

Sol-gel method has been used for the synthesis of biocompatible superparamagnetic nanoferrites of AFeO2 (A = Li, Na, K, Ca). Structural study of the nanoferrites reveals that LiFeO2 exhibits cubic phase on the other hand NaFeO2, KFeO2, CaFeO2 nanoparticles possess orthorhombic phase. Transmission electron microscopy (TEM) suggests that synthesized nanoferrites are nano-sized with spherical morphology. Optical properties confirm that nanoferrites emit and absorb light in a visible range of the electromagnetic spectrum. International Commission on Illumination (CIE) study discloses that the nanoparticles can be used to produce light of various colors. Magnetic study reveals that the nanoferrites exhibit superparamagnetic nature with high values of saturation magnetization 40.26 emu/g, 41.69 emu/g, 57.16 emu/g, and 43.66 emu/g, respectively for LiFeO2, NaFeO2, KFeO2, and CaFeO2. Biocompatibility study of the nanoferrites has been performed using Sulforhodamine B (SRB) and 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. The reason behind the observed properties and behavior has been discussed.

The crystallographic analysis of three modifications of CaCO3 – rhombohedral calcite ( $$R\bar{3}c$$ ), orthorhombic aragonite (Pmcn), and monoclinic vaterite (C2/c) – reveals different mechanisms of atomic ordering in the structures. An important role in the formation of a specific structure is played by the point symmetry of energetically stable atomic groups (templates) in the precrystallization phase, which depends on the crystallization conditions, impurities, and local heterogeneities. Then the template symmetry forms the structure symmetry by placing heavy atoms and mass centers of stable CO3 atomic groups mainly in special positions with fixed coordinates. The details of this crystal dynamics (the ordering of atomic positions by translational and point symmetries) are shown.

Cubic perovskite oxides usually suffer from delamination and Sr2+ segregation for catalyzing oxygen evolution reaction (OER) at the anodes of solid oxide electrolysis cells (SOECs). It is crucial to develop alternative and efficient anode materials for SOECs. Herein, a series of novel Y0.95-xSrxCo0.3Fe0.7O3-δ (YSCF-x) orthorhombic perovskite oxides in the Pnma (62) space group are synthesized as anode materials of SOECs. Physicochemical characterizations and density functional theory calculations reveal that the partial substitution of Y3+ by Sr2+ increases the oxygen vacancy concentration and mobility as well as improves the electrical conductivity, which contributes to the excellent OER activity of YSCF-x. At 800 °C, the current density of SOEC with YSCF-0.05-Ce0.8Sm0.2O2-δ anode can reach 1.32 A cm−2 at 1.6 V, about twice that of SOEC with Y0.95Co0.3Fe0.7O3-δ-Ce0.8Sm0.2O2-δ anode. This work paves a new avenue for the design of advanced anode materials of SOECs.

Six types of oxide phases are formed in the Sm2O3–SrO–Fe2O3 system at 1100 °C in air: perovskite type Sr1-хSmхFeO3-δ (0.05 ≤ х ≤ 0.50 with the cubic structure, S.G. Pm-3m and 0.85 ≤ x ≤ 1.0 with the orthorhombic structure, S.G. Pbnm), and Ruddlesden-Popper series corresponding to n = 1,2,3, i.e. Sr2-ySmyFeO4-δ, Sr3-uSmuFe2O7-δ (0 ≤ u ≤ 0.3; u = 1.80) and Sr4-rSmrFe3O10-δ. The structural parameters of single-phase samples, refined by the Rietveld method, allowed to reveal the variation of unit cell parameters with composition. A subsolidus isothermal isobaric phase diagram (1100 °C, Po2 = 0.21 atm) for the ½Sm2O3–SrO–½Fe2O3 system has been constructed. The compositional triangle was divided into 24 phase fields. The values of oxygen content and mean oxidation state of iron in all single phases were determined by iodometric titration. The changes in oxygen content with temperature in Sr2.7Sm0.3Fe2O7-δ, Sr1.2Sm0.8FeO4-δ, and Sr3.1Sm0.9Fe3O10-δ were studied by TGA within the range of 25−1100 °C in air. They show that the maximum oxidation state of Fe ions in RP oxides at room temperature increases with n, reaching 3.52 for the Sr3.1Sm0.9Fe3O10-δ n = 3 member.

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.

A novel MoO3, MoO3/GO, and MoO3/GO/MnO2 ternary nanocomposites have been prepared by hydrothermal technique. The samples are characterized to identify the various performances such as structural, morphological, elemental, and surface area analysis. XRD data reveals that the MoO3 nanoparticles show orthorhombic crystal structures and their miller indices are in good agreement with the standard value (0 2 0), (1 1 0), (0 4 0), and (0 2 1) crystalline planes of MoO3. SEM images show the formation of stacked graphene oxide (GO) and spherical nanocrystallites. The presence of molybdenum (Mo), manganese (Mn), and oxide (O) are confirmed from the EDS spectrum. BET result exposing high surface area with more active sites for redox process of the materials, which giving rise to a better catalytic activity. Electrochemical performances of MoO3/GO/MnO2 ternary nanocomposite exhibited a tiny area of hysteresis, clearly revealing the enhanced specific capacitance of the material. The calculated specific capacitance value is 89.5 F g−1. Thus, the prepared ternary nanocomposites give a gateway for new potential industrial applications.

A novel mononuclear zinc coordination compound with formula [Zn(Hsal)2(Py)2] (H2sal = salicylic acid, Py = pyridine) was prepared by mixing aqueous solutions of sodium salicylate and zinc sulfate in 1:1 molar ratio, and to the resulting solution pyridine was added dropwise. The obtained compound was characterized by elemental analysis, IR spectroscopy, and its crystal structure was determined by single-crystal X-ray diffraction method. X-ray structure analysis has shown that the central zinc ion is four-coordinated by two monodentate salicylato ligands and two pyridine molecules, forming a distorted tetrahedron. Since the asymmetric unit consists of two halves of coordination molecules, orthorhombic Ibca space group symmetry leads to two coordination molecules with slightly different geometry. The comparison between the two is given in terms of interatomic distances and angles, and also in terms of differences in intermolecular interactions obtained as a result of Hirshfeld surface analysis. With the assistance of C−H…O interactions, the adjacent molecules are linked into chains and further connected into three-dimensional network.