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Despite wide studies of Na0.5Bi0.5TiO3, structure of this material and its connection with the observed physical properties still raise numerous questions due to mutually contradicting results obtained. Here, structure and dielectric properties of poled and unpoled Na0.5Bi0.5TiO3-CaTiO3 solid solutions are studied, projecting the obtained concentration dependence of structure and dielectric properties on pure Na0.5Bi0.5TiO3 as the end member of this material group. X-ray diffraction patterns for Na0.5Bi0.5TiO3-CaTiO3 solid solutions reveal dominating of an orthorhombic Pnma phase, even for the compositions approaching the end composition (Na0.5Bi0.5TiO3), whereas structure of pure Na0.5Bi0.5TiO3 can be considered, assuming coexistence of rhombohedral and orthorhombic phases. This allows one to avoid appearance of a large difference of rhombohedral distortions between the unpoled and poled Na0.5Bi0.5TiO3, if the rhombohedral distortion is calculated as for single R3c phase. Features of dielectric permittivity, corresponding to the observed structural phase transition, are identified. It is discussed that the rhombohedral R3c phase is responsible for appearance of the frequency-dependent shoulder of dielectric permittivity temperature dependence, characteristic for unpoled Na0.5Bi0.5TiO3. [ABSTRACT FROM AUTHOR]

X-ray powder diffraction and Raman scattering of LiTaO3 (LT) and (Li,Mg)TaO3 (LMT) have been measured under pressure up to 46 GPa. Above 30 GPa, the ferroelectric rhombohedral phase (R3c, Z = 6) of LiTaO3 transforms to a paraelectric orthorhombic phase (Pnma with Z = 4) with a large hysteresis. Rietveld profile fitting analysis shows that the Li-O bond is compressed and approaches that of Ta-O with pressure. The cation distribution analysis of the orthorhombic perovskite structure shows that Li and Ta are located in the octahedral 8-fold coordination sites. Difference Fourier ∣Fobs(hkl)∣ - ∣Fcal(hkl)∣ maps of LiTaO3 and (Li,Mg)TaO3 indicate polarization in the c axis direction and a more distinct electron density distribution around the Ta position for (Li,Mg)TaO3 compared to LiTaO3. The observed effective charges indicate that for (Li,Mg)TaO3 without vacancies Ta5+ becomes less ionized as a function of Mg substitution. Considering both site occupancy and effective charge analysis, Ta5+ is reduced to Ta4.13+. Mg2+ and O2- change to Mg1.643+ and O1.732 -, respectively. The space- and time-averaged structures of the dynamical vibration of atoms can be elucidated from the electron density analysis by difference Fourier and temperature factors T(hkl) in the structure refinement. The refinement of the temperature factor is consistent with the cation distribution assuming full stoichiometry. The residual electron density induced from the excess electron in (Li,Mg)TaO3 indicates more electrons around the Ta site, as confirmed by the effective charge analysis. Raman spectra of LiTaO3 and (Li,Mg)TaO3 show notable changes over the measured pressure range. Raman peaks centered at 250 cm-1 and 350 cm-1 at ambient pressure merge above 8 GPa, which we associate with the diminishing of difference in distances between Li-O and Ta-O bonds with pressure in both materials. Raman spectra show significant changes at 28 GPa and 33 GPa for LT and LMT, respectively, due to the structural transition from R3c to Pnma consistent with the x-ray diffraction results. [ABSTRACT FROM AUTHOR]

A comparative analysis of structural and immittance characteristics of bismuth and antimony based fourfold layered perovskites BaBi4-xSbxTi4O15 (x = 1–4), synthesized by high temperature mixed oxide method are reported in this paper. The room temperature XRD data shows single phase orthorhombic crystal system for all the compounds with some variation in lattice parameters. Mostly uniformly and homogeneously distributed grains with a smaller number of voids are observed over pallet surface in SEM micrographs which exposes the good quality of the samples. Immittance spectroscopy indicates the influence of bulk and bulk boundary in the resistive and capacitive properties of the materials. The bulk resistance is found to be very small for when Bi is completely substituted by S band behaves as a good conductor. Negative temperature coefficient of resistance characteristics is observed from the impedance analysis, which confirm the semiconductor characteristics of the materials within the experimental range of temperature. Non-Debye type of relaxation mechanism is seen from the Nyquist plots. From the modulus spectroscopy, the higher capacitive properties are observed at lower temperature. The charge carriers in the samples have long-range as well as short-range ordering which are confirmed from complex impedance and modulus study of the studied samples. [ABSTRACT FROM AUTHOR]

A novel inorganic coordination polymers crystal is grown from ferric sulfate solution under hydrothermal condition in the presence of adipic acid. The single crystal structure analysis shows that 0.5[Fe6(μ3-O2-)2(μ3-OH-)2(SO4)6].2H2O 1 is composed of µ3-O2- and µ3-OH--centered Trinuclear Ferric(III) secondary building units (SUBs) to form two dimensional network, and the lattice parameters are a = 18.223(13) Å, b = 7.670(5) Å, 9.932(7) Å, α = β= γ = 90°, orthorhombic crystal system, Cmc21 space group, V = 1388.3(17) Å3. Squid-VSM magnetic measurement system is used for characterizing the variable temperature magnetic properties measurement of reaction products, and the result indicates that the magnetic susceptibility is obvious reduced with the increasing of test temperature. Noticeably, the higher magnetic susceptibility is acquired at about 0 K. Consequently, the products can be used as a good candidate for magnetic memory materials. [ABSTRACT FROM AUTHOR]

Py-FeO2, Py-FeOOH and ε-FeOOH are important components of mantle and core-mantle boundary. Their physical evolution characteristics at high temperature and high pressure are important for understanding the composition, structure and dynamic process of mantle. The crystal structures and elastic properties of Py-FeO2 and Py-FeOOH at 0-350 GPa and ε-FeOOH at 0-170 GPa were calculated by first principles in this study. The Py-FeO2 and Py-FeOOH belong to the cubic crystal system, their lattice constants decrease gradually with increasing pressure. The ε-FeOOH belongs to orthorhombic crystal system, and its lattice constants decrease with increasing pressure, however, a and b axes bump up at 33 GPa, while c axis swoop at 33 GPa. The cell densities of Py-FeO2, Py-FeOOH and ε-FeOOH increase with pressure, and the relative cell density among these three phases is Py-FeO2 > Py-FeOOH > ε-FeOOH. The bulk moduli of Py-FeO2, Py-FeOOH and ε-FeOOH increase linearly with pressure, and the shear moduli of Py-FeO2 and Py-FeOOH increase linearly with pressure, but the shear modulus of ε-FeOOH mutates at 33 GPa. Py-FeO2 has the highest bulk modulus, and Py-FeOOH and ε-FeOOH have almost the same bulk modulus at high pressures. In addition, Py-FeO2 has the largest shear modulus, and ε-FeOOH has the smallest shear modulus. The compression wave velocities of Py-FeO2, Py-FeOOH and ε-FeOOH decrease gradually with the increasing pressure, while the shear wave velocities of Py-FeO2 increase gradually with the increasing pressure. The shear wave velocity of Py-FeOOH decreases with the increasing depth in the range of 0-2 000 km, and the variation is small in the range of 2 000-6 000 km (5.8 km/s < vs < 6.0 km/s). The shear wave velocities of ε-FeOOH mutate at 33 GPa (about 900 km depth). The wave velocity of ε-FeOOH is the lowest, while that of Py-FeO2 is the highest. Based on comprehensive theoretical calculations, it is found that Py-FeO2 and Py-FeOOH have the high density and low wave velocity characteristics, which are consistent with the properties of the mantle ultra-low velocity zone (ULVZs). Py-FeO2 and Py-FeOOH may enrich and sink to the core-mantle boundary after formation, becoming the source of the ULVZs. The hydrogen bond symmetry of ε-FeOOH under 33 GPa may affect the crystal structure of ε-FeOOH, the atomic interactions of ε-FeOOH, and then the elastic properties and seismic wave velocity of ε-FeOOH. [ABSTRACT FROM AUTHOR]

Polymorphism of 1,1‐diamino‐2,2‐dinitroethene (FOX‐7, DADNE) has investigated by X‐ray powder diffraction (XRD), differential scanning calorimetry (DSC), thermo gravimetric analysis (TGA), IR‐spectroscopy. Two previously unknown polymorph modifications of FOX‐7 ‐ ϵ and ζ were discovered. ϵ‐FOX‐7 has prepared by hydrolysis of 2‐(dinitromethylene)‐5,5‐dinitropyrimidine‐4,6(1H,3H,5H)‐dione in a media with pH up 7–8 to Ho≈−3 and 2‐(dinitromethylene)imidazolidine‐4,5‐dione in aqueous ammonia. ϵ‐FOX‐7 is a stable and exists in temperature range 273–378 K. ζ‐polymorph of FOX‐7 can be obtained at ϵ‐FOX‐7 heating to 378–380 K. ζ→ϵ polymorph transition is a reversible and occurs at 361.7±3.1 K. At 433–453 K ζ‐FOX‐7 transforms to γ‐polymorph. ζ→γ phase transition temperature range was determined using IR‐spectroscopy because it is invisible on DSC curves. IR‐spectra of ϵ and ζ polymorphs are significantly distinct from α‐, β‐ and γ‐FOX‐7. ϵ‐FOX‐7, in contrast to monoclinic α‐polymorph, has orthorhombic type of crystal system (space group P212121). Based on received data, new scheme of FOX‐7 polymorph transition is proposed. [ABSTRACT FROM AUTHOR]

In this work, the new compound [HNC5H4B(OH)2–3]2[Pt(CN)4] was synthesized and its crystal structure was characterized by the single crystal X-ray diffraction method. Crystal structure analysis showed in the orthorhombic crystal system of the compound, in the Cmca space group and a= 6.4372(13) Å, b = 14.769(3) Å, c = 19.045(4) Å, α = β = γ = 90°, V = 1810.6(6) ų, Z = 4 crystallization. In the crystalline structure of the compound, [Pt(CN)4]2– anion and [HNC5H4B(OH)2–3]2+ cation interact with N–H⋯NCPt– and strong B(OH)⋯NCPt– hydrogen bonds. Thus, the structure grows in a one-dimension chain structure. A two-dimensional network is formed in the bc plane with the cation molecules directed alternately above and below the glide plane. In addition, hydrogen bond interactions O–H⋯N, C–H⋯O, C–H⋯N and N–H⋯N also hold molecules together. Thus, a three-dimensional packed structure is formed. These hydrogen bond interactions provide the formation of a threedimensional crystal structure and the stability of the lattice structure. [ABSTRACT FROM AUTHOR]

Benzoimidazole compound has been synthesized and structurally characterized by single crystal X-ray diffraction studies, molecular docking and Hirshfeld surface analysis. The title compound C23 H14 N2 crystallizes in the Orthorhombic crystal system with the crystallographic space group of Pna21 with cell parameters a = 9.4472(5)Å, b=9.0556(5)Å, c=18.3755(11)Å, V=1572.03(15)ų and Z=4. The structure exhibits various intra and intermolecular interactions of the type N-H...N. Molecular docking studies of benzoimidazole compound have been executed with Cancer Osaka Thyroid kinease target protein which shows high binding affinity. In addition to this, Hirshfeld surface computational analysis have been carried out to analysis the hydrogen bond interaction. The major intermolecular contacts contributing to the Hirshfeld surface are H...H, H...N and H...C, respectively. [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]

We report the magnetic properties, of nano-crystalline powders Tb1-xYxMnO3 (x=0, 0.1, 0.2, 0.3 and 0.4), as perceived by neutron diffraction, and elucidate the effect of Tb site substitution on the magnetic structure of TbMnO3. All samples crystallized in the orthorhombic structure conforming to space group Pnma, and exhibited an incommensurate collinear antiferromagnetic ordering of the Mn ions below ~40 K. Furthermore, at T≤20 K, all these samples showed a change in magnetic structure (of Mn moments) to a spiral ordering down to 2K, the lowest measured temperature. For the samples with x=0, 0.1, and 0.2, a short-ranged two dimensional (2D) ordering of Tb moments was also observed at 2K. However, for the other samples (x=0.3 and 0.4), no magnetic ordering of Tb moments was found down to 2K. So with Y substitution, a crossover from 2D ordering to a disordering of Tb moments was observed. The moments at the Mn site were found to be lower than the full Mn3+ (4µB) moment for all the samples below 40 K. The magnetic properties of all the samples studied by us in nano form are more pronounced than those of the reported single crystals of same compositions [V. Yu. Ivanov et al., JETP Lett. 91, 392-397 (2010)]. [ABSTRACT FROM AUTHOR]

We report the magnetic properties, of nano-crystalline powders Tb1-xYxMnO3 (x=0, 0.1, 0.2, 0.3 and 0.4), as perceived by neutron diffraction, and elucidate the effect of Tb site substitution on the magnetic structure of TbMnO3. All samples crystallized in the orthorhombic structure conforming to space group Pnma, and exhibited an incommensurate collinear antiferromagnetic ordering of the Mn ions below ~40 K. Furthermore, at T≤20 K, all these samples showed a change in magnetic structure (of Mn moments) to a spiral ordering down to 2K, the lowest measured temperature. For the samples with x=0, 0.1, and 0.2, a short-ranged two dimensional (2D) ordering of Tb moments was also observed at 2K. However, for the other samples (x=0.3 and 0.4), no magnetic ordering of Tb moments was found down to 2K. So with Y substitution, a crossover from 2D ordering to a disordering of Tb moments was observed. The moments at the Mn site were found to be lower than the full Mn3+ (4µB) moment for all the samples below 40 K. The magnetic properties of all the samples studied by us in nano form are more pronounced than those of the reported single crystals of same compositions [V. Yu. Ivanov et al., JETP Lett. 91, 392-397 (2010)]. [ABSTRACT FROM AUTHOR]

We investigate the structural, magnetic, and magnetodielectric properties of DyMn0.5Cr0.5O3. The sample can be indexed with an orthorhombic phase with B site disordered space group Pbnm. The valence state of both Mn and Cr ions are suggested to be +3 based on the results of x-ray photoelectron spectroscopy. Two thermally excited dielectric relaxation at temperatures TN2

We investigate the structural, magnetic, and magnetodielectric properties of DyMn0.5Cr0.5O3. The sample can be indexed with an orthorhombic phase with B site disordered space group Pbnm. The valence state of both Mn and Cr ions are suggested to be +3 based on the results of x-ray photoelectron spectroscopy. Two thermally excited dielectric relaxation at temperatures TN23+/Cr3+ ions associated with electron hopping between them are observed. The absence of any noticeable magnetoresistance effect (MR<0.5%) demonstrates that the observed magnetodielectric effect is an intrinsic behavior. These results suggest that DyMn0.5Cr0.5O3 is a magnetodielectric compound, whose dielectric properties are dependence of the applied magnetic field, which exhibits such effects near room temperature and holds great promise for future device applications. [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]

Novel cerium doped (Gd0.99 - x Yx Ce0.01 )2 Si2O7 (x =0. 1, 0. 2, 0. 3, 0. 4, 0. 5, 0. 6, 0. 7) (GYPS∶Ce) scintillation crystals were grown by optical floating zone method, and phase identifications were carried out by X-ray diffraction (XRD). It belongs to orthorhombic of Pna21. Their photoluminescence (PL) and scintillation properties of as-grown crystals were characterized through vacuum ultra-violet ( VUV) excitation and emission spectra, PL decay curves, X-ray excitation luminescence (XEL) spectra, γ-ray pulse height spectra. The emission peaks of VUV and XEL spectra all locate around 360 nm corresponding to 5d→4f transition. The PL decay time of as grown samples are in the range of 29. 1 ns to 32. 9 ns. The scintillation decay time components are in the range of 28 ns to 68 ns and 256 ns to 583 ns. There has energy transfer behavior of Gd3+ →Ce3+ in crystal. [ABSTRACT FROM AUTHOR]

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The crystal structure of DyMnO3 (Ln: lanthanide) in the equilibrium state has been reported to be orthorhombic when La3+ to Dy3+, and hexagonal when Ho3+ to Lu3+, are used as Ln3+. However, Kumar et al. reported a two-phase structure of orthorhombic and hexagonal phases is formed in DyMnO3 when it was solidified from an undercooled melt under containerless conditions. To investigate the reason for the formation of this two-phase structure in DyMnO3, the nucleation temperature Tn and the post-recalescence temperature Tpr were measured for the Dy2O3-Mn2O3 system as a function of the substitution ratio for Mn and Dy, x = NMn/(NDy+NMn). As a result, the phase constitution was found to depend on Tn and the amount of undercooling ΔT(=Tpr - Tn); h-DyMnO3 is formed when ΔT is small, and o-DyMnO3 is formed when ΔT is large. Furthermore, when Tn is higher than 1530 K, which is the equilibrium temperature at oxygen partial pressure of atmospheric gas at 105 Pa for the chemical reaction of DyMnO3 + 1/3Mn3O4 + 1/3O2 = DyMn2O5, h-DyMnO3 is formed at x=0.5, while h-DyMnO3 is suppressed at x>0.5, irrespective of Tn. [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 structure and magnetic properties of perovskite chromium oxide YCrO3 and its doping system are systematically studied. Ceramic samples are prepared by solid state method. X-ray diffraction patterns reveal that the materials are orthorhombic structure with space group Pnma. The result of magnetic study of YCrO3 and the doping system show that the antiferromagnetism and ferromagnetism coexist in the system. The magnetism comes from the exchange interactions between Cr ions. The results of magnetothermal curve reveal that all the samples show the negative magnetization induced by temperature and doping at different positions affects the compensation temperature, which is related to the interaction of magnetic ions in the system. The doping of Ce ions in Y-position affects the coercivity of hysteresis loop, but it has no effect on the magnitude of magnetization. While, the doping of Fe ions enhances the antiferromagnetism of the system and makes the magnetization decrease obviously. The phenomenon of negative magnetization in the sample makes it possible for this kind of material to be used in magnetic sensor parts. [ABSTRACT FROM AUTHOR]

Single crystals of new rubidium rare earth thiophosphates with the formulas Rb3Ln(PS4)2 (Ln = La, Ce, Pr), Rb3−xNaxLn(PS4)2 (Ln = Ce, Pr; x = 0.50, 0.55), and RbEuPS4 were crystallized out of a molten RbCl flux. The compounds Rb3Ln(PS4)2 (Ln = La, Ce, Pr) and Rb3−xNaxLn(PS4)2 (Ln = Ce, Pr; x = 0.50, 0.55) both crystallize in the monoclinic crystal system adopting the space groups P21 and P21/c, respectively, while RbEuPS4 crystallizes in the orthorhombic crystal system adopting the space group Pnma. A survey of all known rubidium rare earth thiophosphates grown using an alkali halide flux revealed trends suggesting that the Rb3Ln(PS4)2 and Rb3−xNaxLn(PS4)2 families of compounds can be actively targeted over a wide range of temperatures by employing RbCl as at least a component of the flux. Fluorescence measurements were performed on all compounds obtained, revealing resolved f–f transitions in Rb3Pr(PS4)2 and Rb2.45(2)Na0.55(2)Pr(PS4)2 and only single broad emission peaks for Rb3Ce(PS4)2 and Rb2.50(6)Na0.50(6)Ce(PS4)2, behavior characteristic for cerium(III) compounds. [ABSTRACT FROM AUTHOR]

A Zn(II) complex with two nicotinamide (nia) ligands, two chloride ions, and two co-crystallized nicotinamide molecules, [ZnCl2(nia)2].2nia, was synthesized and characterized on the basis of elemental analysis, spectroscopic techniques (UV-vis, FT-IR, 1H and 13C NMR), conductivity measurements, DFT and single-crystal X-ray crystallography. The complex crystallized in orthorhombic crystal system with pccn space group and cell dimensions: a = 27.1852(2), b = 7.6705(4), c = 12.7502(8) Å and α = β = γ = 90°. Single-crystal structural analysis revealed the presence of a neutral complex having tetrahedral geometry. In this complex, Zn(II) is coordinated to two chloride and two nicotinamide ligands in the coordination sphere and two nicotinamide molecules are co-crystallized. Hydrogen bonding interactions (N-H...O, C-H...O, N-H...N, C-H...Cl) along with π...π bonding interactions (between the coordinated nicotinamide and free nicotinamide moiety) stabilize the crystal lattice. The DFT studies consolidated the experimental findings and provided deeper insight into vibrational spectra, excitation spectra and hydrogen bonding interactions between nicotinamide molecules. The interactions and binding parameters of this complex with bovine serum albumin (BSA) have been probed through absorption and fluorescence spectroscopy which revealed the presence of static quenching mechanism and good binding propensity of the Zn complex. [ABSTRACT FROM AUTHOR]

A complex containing two discrete molecules, [Cu2(bpy)2(4-Ab)2(NO3)(H2O)] and [Cu2(bpy)2(4-Ab)2(H2O)2] and the lattice including three NO3 anions, one 4-Ab, and three H2O molecules (bpy = 2,2′-bipyridine, 4-Ab = 4-aminobenzoate), was prepared and structurally determined using elemental analyses, IR, EPR, UV-visible, and single-crystal X-ray crystallography. X-ray single-crystal structural studies indicated that the [Cu2(bpy)2(4-Ab)2] unit was present in both the crystallographic units. The complex crystallized in an orthorhombic crystal system with space group Pna21, a = 35.004(3) Å, b = 18.4134(16) Å and c = 12.8659(12) Å. In both crystallographic units, the geometry of the Cu(II) ions is distorted square-pyramidal, where both nitrogen atoms from one bpy and two oxygen atoms from two different p-aminobenzoate ions constitute the square plane and the apical positions are occupied by solvent or nitrate oxygen atoms. The geometry optimization of both units of the binuclear complex was carried out by taking the coordinates of the respective X-ray structures using DFT. The binding studies of the copper(II) complex with calf thymus DNA (CT-DNA) were explored by UV-Vis absorption, fluorescence spectroscopic, and cyclic voltammetric techniques. Also, the cleavage of pBR322 DNA with the binuclear copper(II) complex was studied using the gel electrophoresis method. [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]

In this paper, the compound (E)‐N‐(3,5‐dimethylphenyl)‐2‐(3‐chlorobenzylidene)thiosemicarb‐azone was synthesized and characterized by elemental analysis, Fourier transform infrared (FT‐IR), 1H nuclear magnetic resonance (NMR), 13C NMR. The crystal structure was determined by single‐crystal X‐ray diffraction tool, indicating that the compound belongs to the orthorhombic crystal system of the Fdd2 space group, where a = 14.0472(12) Å, b = 57.148(4) Å, c = 7.9633(6) Å, the chemical formula is C16H16ClN3S, Mr = 317.83, V = 6392.7(9) Å3, Z = 16, Dc = 1.321 Mg/m3, F(000) = 2656, R = 0.0339, wR = 0.0903. Analysis of crystal data shows that the molecular conformation has good planarity. Hirshfeld surface and two‐dimensional (2D) fingerprints were used to analyze the intermolecular hydrogen bonds. In addition, a more comprehensive theoretical calculation studies were carried out on synthetic compound, such as potential energy surface (PES) scan, reduced density gradient (RDG), and independent gradient model (IGM) analysis, atoms in molecules (AIM) analysis, highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) and UV‐visible spectra analysis. The combination of experimental and theoretical data proved that non‐covalent bonds play a vital role in maintaining the stability of molecule. Finally, molecular docking was used to research the interaction between the synthetic compound and the receptor protein (4C2L). Meanwhile, the results obtained by in vitro antifungal assay indicated that the synthetic compound possesses the most remarkable inhibitory effect for Fusarium graminearum. [ABSTRACT FROM AUTHOR]

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

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

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

Four novel inclusion compounds of (C2H5)4N+·C12H9O2S-·2H2O (1), (n-C3H7)4N+·C12H9O2S- (2), (n-C3H7)4N+·C12H9O2S-·C12H10O2S (3) and (n-C4H9)4N+·C12H8O2S2-·CH5N3 (4) were prepared by 4, 4'-dihydroxy diphenyl sulfide and various tetraalkylammonium guest templates. Crystal structures of four inclusion compounds are characterized by single crystal X-ray diffraction, Among them, 1 and three belong to orthorhombic crystal system with different space groups of P212121 and Pca21, while 2 and four are monoclinic system with P21/c and C2/c. In addition, 2 and three are polymorphs. The crystallography data are shown as following: compound 1: a = 6.9675(8) Å, b = 15.4889(16) Å, c = 20.074(2) Å, V = 2166.36(4) Å3, Z = 4; compound 2: a = 8.8441(3) Å, b = 17.8886(4) Å, c = 15.8642(3) Å, V = 2422.18(11) Å3, Z = 4; compound 3: a = 16.6500(3) Å, b = 11.5233(2) Å, c = 18.1212(3) Å, V = 3476.79(10) Å3, Z = 4; compound 4: a = 9.7001(16) Å, b = 21.007(3) Å, c = 25.138(4) Å, V = 5122.03(14) Å3, Z = 8. It is worth noting that the host molecules of 4, 4'-dihydroxydiphenyl sulfide in the four conclusion compounds, with or without assistant small molecules as the proton donors, generate varied host lattices, and the similar guest templates of tetraalkylammonium cations are filled in the cavities of the host lattices to produce peanut-shape network structure, wave-like layer structure, adduct crystal structure and sandwich-like layer structure respectively. Obviously, the presences of auxiliary molecules have great influences on the formation of the final crystal structures. [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]

A new organic linker Schiff base (H2L) derived from 4-aminobenzoic acid and 2-carboxybenzaldehyde has been successfully synthesized and characterized. The synthesized linker Schiff base was designed to be used in preparation of a new cadmium-based metal-organic framework (Cd-MOF) by sonochemical synthesis, and characterized by using Fourier-transform infrared spectroscopy (FT-IR), powder X-ray diffraction (PXRD), Brunauer-Emmett-Teller (BET), scanning electron microscope (SEM), energy dispersive X-ray (EDX), and thermal analysis. Under an optimum set of synthesis conditions, uniform cubic crystals with average size 44-69 nm and a Langmuir surface area of 163.461 m²/g were produced within 60-75 min by crystal system orthorhombic. The synthesized Cd-MOF was incorporated as an ionophore in a carbon paste electrode for Cu(II) ion determination in different real water samples. The proposed carbon paste electrode showed a Nernstian slope of 30.15 ± 0.35 mV decade-1 covering a linear range of 1.0 × 10-7 - 1.0 × 10-1 mol L-1 and the detection limit was 7.5 × 10-8 mol L-1 with long-time stability of more than two months over pH range of 2.5-6.5 and fast response time of 10 s. The proposed sensor was highly selective for Cu(II) ions. The synthesized Cd-MOF had mesoporous structure and this supported the mechanism of Cu(II) ion successful determination. [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]

The equilibrium crystal structure of LnMnO3 (Ln: lanthanide) has been reported to be orthorhombic when La3+ to Dy3+ are used as Ln3+, and hexagonal when Ho3+ to Lu3+ are used. Whereas Kumar et al. reported a two-phase structure of orthorhombic and hexagonal phases is formed in DyMnO3 when it was solidified from the undercooled melt under containerless state. The reason for the formation of the two-phase structure was not thoroughly addressed and discussed. We investigated the formation mechanism for the two-phase structure from the undercooled melt of DyMnO3 in detail. As a result, the surface morphology, microstructure, and crystal structure of the samples, in which the nucleation was forced at a predetermined temperature with a Mo needle, indicated that the hexagonal and orthorhombic phases are dominant at high and low temperatures, respectively. When the sample was quenched from below 1670K in a water bath, as-solidified sample consisted of h-DyMnO3 and o-DyMnO3. Whereas a single phase of h-DyMnO3 was obtained in the sample quenched from above 1670 K. This phenomenon can be quantified in terms of nucleation-rate determined phase selection. That is, the activation energy for forming a critical nucleus calculated based on the model of the crystal-melt interface proposed by Turnbull and Speapen suggests that the o-DyMnO3 phase can be heterogeneously nucleated on the interface of the initially formed h-DyMnO3 phase. [ABSTRACT FROM AUTHOR]

We report the synthesis and optical and electronic properties of a one-dimensional sulfoxonium-based hybrid metal halide in an orthorhombic crystal system with a Pnma space group. To provide direct insights, a method is developed to calculate tolerance factors with the ionic radii of non-spherical cations from X-ray crystallographic data. [ABSTRACT FROM AUTHOR]

We report the synthesis and optical and electronic properties of a one-dimensional sulfoxonium-based hybrid metal halide in an orthorhombic crystal system with a Pnma space group. To provide direct insights, a method is developed to calculate tolerance factors with the ionic radii of non-spherical cations from X-ray crystallographic data. [ABSTRACT FROM AUTHOR]

Pure sulphamic acid (SA) and L-phenyl alanine added sulphamic acid (LPASA) were grown by slow evaporation technique. Structural analysis revealed that the orthorhombic crystal structure was retained for both the grown crystals and the crystallinity was improved upon the addition of L-phenyl alanine. The vibrational analysis of both FTIR and Raman exhibited all the vibrational frequencies related to the stretching, deformation, and zwitter ion nature of the sulphamic acid crystal. All the vibrational modes proved that the addition of L-phenyl alanine enhanced crystalline nature. The elemental analysis confirmed the presence of all constituent elements and the surface morphological study affirmed the improvement in classification of crystal grains. The transmittance was raised to 92%. Moreover, the hardness of the crystal was enhanced. The thermal stability and hardness of the SA crystal was intensified with the addition of L-phenyl alanine. The photoluminescence studies revealed that the blue emission intensity was increased on addition of L-phenyl alanine. Therefore L-phenyl alanine was considered as a good additive for sulphamic acid to improve the crystalline nature as well as the thermal and mechanical stability of the crystal. Also, the blue emission intensity was enhanced upon L-phenyl alanine addition. Hence this material may be useful for application in blue emission LED devices. [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]

Ni(NH3)4(AFT)2 [NiC6H16N18O2, AFT = 4-amino-3-(5-tetrazolate)furazan] is synthesized and characterized by elemental analysis and Fourier-transform infrared spectroscopy for the first time. X-ray diffraction measurements are used to determine the crystal structure of compound 1. The results demonstrate that compound 1 crystallized in the orthorhombic crystal system. The nickel(II) ion is six-coordinated by N atoms from two AFT-ligands and four NH3 molecules. Its thermal properties are investigated by differential scanning calorimetry and thermogravimetry-derivative thermogravimetry methods, with the results demonstrating that the differential scanning calorimetry curve exhibits two endothermic and one exothermic processes. The endothermic processes are in the range of 130–510 °C with a peak temperature of 188 °C. The temperature from 230 to 400 °C is the exothermic process in which the peak temperature is 314.58 °C. In addition, Kissinger's and Ozawa-Doyle's methods are used for calculating the non-isothermal kinetics parameters. Moreover, the apparent activation energy (E), safety, and thermal stability parameters (T SADT, T TIT, T b) for Ni(NH3)4(AFT)2 are calculated. In addition, the calculated thermodynamic functions (∆S ≠, ∆H ≠, and ∆G ≠) for the exothermic decomposition process of Ni(NH3)4(AFT)2 are 55.07 J mol−1 K−1, 196.18 kJ mol−1, and 164.90 kJ mol−1, respectively. [ABSTRACT FROM AUTHOR]