Crystal Cell Parameters Research Articles

Low Temperature Sintering Al-B Doped-LLZO for All-Solid-State Lithium Battery

This research synthesizes a double Al-B doped LLZO following a composition of Li7+0.5xLa1.14Al1.43xB0.5xZr2-3xO12-δ through a solid-state reaction. The materials were sintered at a low temperature of 900 °C, giving an advantage in reducing Li loss. The material was analyzed to understand the phase content, the crystal structure and cell parameters, the surface morphology, the impedance, the electrical conductivity, and the activation energy for ionic migration. As a result, the Al-B doped-LLZO with x composition of 0.3 (Li7.15La1.14Al0.429B0.15Zr1.1O12-) and ball milling time of 120 h, LLZBAO(0.3)120 h, provides the highest ionic conductivity of 6.898×10–4 Scm–1 at room temperature, and it increases as the temperature increases confirming activation energy of 0.135 eV. A prototype of LCO-LLZBAO(0.3)120h-Li metal battery was produced and tested to investigate the solid electrolyte performance. A cyclic voltammetry analysis confirms a quasi-reversible reaction involving extraction-insertion of Li ions into LiCoO2. However, the excess capacity and a long plateau at low voltage also indicate the reduced Li+ into zero valent-metal, which is poorly reversible, causing the battery capacity to decrease and become stable after 20 cycles.

An efficient way to grow large size single crystal of imidazole by modified Czochralski technique and study of its optical and mechanical properties

Large-sized single crystal of imidazole was successfully grown for the first time by cost-effective modified Czochralski technique for lower melting point materials. Its monoclinic crystal system and cell parameters a = 7.7251 Å, b = 5.4450 Å, c = 9.2599 Å, and β = 110.556° were determined through single crystal and powder XRD analysis. Hisrshfeld surface analysis and 2D fingerprint plot of imidazole revealed that H···H, C···H/H···C and H···N/N···H has 49.7 %, 18.7 % and 28.9 % of overall intermolecular interactions present in the crystal. Direct band gap nature, high transmittance and lower absorption cutoff at 236 nm was found in UV–Vis spectroscopy. Thermal studies of the crystal were carried out using TGA and DSC analysis and sharp endothermic peak showed high crystallinity and thermal stability up to its melting point. Fundamental functional groups of the crystals were identified by FTIR technique. Mechanical strength of imidazole single crystal was analyzed by Vickers microhardness at different loads, and it was observed that after 20 g load crystals showed indentation size effect.

Low-temperature synthesis, characterization of γ-Li2TiO3 and applications for lithium ion extraction

In this study, the precursor γ-Li2TiO3 was synthesized utilising the Kirkendall effect, which entailed mixing titanium and lithium sources at the nano-scale and calcining the resulting mixture at a low temperature (923 K). The X-ray diffraction data demonstrated that the crystal cell parameter values of the axial lengths a = b = c are each 8.372 Å and that the axis angles α = β = γ are each 90°, which align with γ-Li2TiO3 parameters. In addition, the characteristic lattice stripes of γ-Li2TiO3 appeared clearly in its transmission electron microscopy images. The chemical compound γ-H2TiO3 was derived from the precursor γ-Li2TiO3 through pickling. Because of the cavity effect of the lithium-ion sieve used, only H+ and Li+ could enter and exit the sieve freely, resulting in the selective adsorption of Li+. The Li+ adsorption capacity of γ-H2TiO3 was high (74.85 mg g−1) with good selectivity. The adsorption behaviour of Li+ followed the Langmuir monolayer molecular adsorption behaviour and could be determined using the chemisorption kinetic model. Moreover, γ-H2TiO3 exhibited superior adsorption capacity than layered titanium-ion sieves and the cyclic adsorption of γ-H2TiO3 was more efficient than that of layered titanium-ion sieves. Thus γ-H2TiO3 can be used in industrial applications involving lithium extraction.

Similarities and differences among selected gemmological varieties of chalcedony: chemistry, mineralogy and microstructure

AbstractThis study describes a new variety of chalcedony with a unique inhomogeneous bluish green hue, named aquaprase. It was discovered in Africa and is considered to be a valuable addition to the gem trade. A multi-methodological approach was used to examine its chemistry, mineralogy and microstructure, which were then compared to those of chrysoprase and agate, two of the most popular varieties of chalcedony. Optical microscopy revealed a complex microstructural heterogeneity in the different colour intensity areas/bands of aquaprase and agate, whereas chrysoprase exhibited a more homogeneous coexistence of micro- and cryptocrystalline quartz. High-resolution synchrotron XRD was essential for highlighting the complex assemblage of various types of α-quartz in aquaprase and agate (which differ in terms of crystal size and/or cell parameters). Micro-Raman spectroscopy revealed α-quartz and moganite in all three varieties of chalcedony and the presence of the nickel-bearing layered silicate mineral, willemseite, in chrysoprase, which is responsible for its green colouration. The chemical analysis displayed a homogeneous composition of agate, as well as high levels of nickel content in the chrysoprase variety. Aquaprase showed significant amounts (ppm by weight) of trace elements (Al, Mg, Na, K, Ca, Ti, U and Fe) characteristic of its formation environment, as well as high values of Cr, which are thought to be the cause of its bluish green colouration.

Preparation and Property Characterization of Eu2SmSbO7/ZnBiEuO4 Heterojunction Photocatalysts and Photocatalytic Degradation of Chlorpyrifos under Visible Light Irradiation

Eu2SmSbO7 and ZnBiEuO4 were synthesized for the first time using the hydrothermal method. Eu2SmSbO7/ZnBiEuO4 heterojunction photocatalyst (EZHP) was synthesized for the first time using the solvothermal method. The crystal cell parameter of Eu2SmSbO7 was 10.5547 Å. The band gap width of Eu2SmSbO7 was measured and found to be 2.881 eV. The band gap width of ZnBiEuO4 was measured and found to be 2.571 eV. EZHP efficiently degraded the pesticide chlorpyrifos under visible light irradiation (VLID). After VLID of 160 min, the conversion rate of the chlorpyrifos concentration reached 100%, while the conversion rate of the total organic carbon (TOC) concentration was 98.02% using EZHP. After VLID of 160 min, the photocatalytic degradation conversion rates of chlorpyrifos using EZHP were 1.13 times, 1.19 times, and 2.84 times those using Eu2SmSbO7, ZnBiEuO4, and nitrogen-doped titanium dioxide (N-doped TiO2), respectively. The photocatalytic activity could be ranked as follows: EZHP > Eu2SmSbO7 > ZnBiEuO4 > N-doped TiO2. The conversion rates of chlorpyrifos were 98.16%, 97.03%, 96.03%, and 95.06% for four cycles of experiments after VLID of 160 min using EZHP. This indicated that EZHP was stable and could be reused. In addition, the experiments with the addition of capture agents demonstrated that the oxidation removal ability of three oxidation free radicals for degrading chlorpyrifos obeyed the following order: hydroxyl radical > superoxide anion > holes. This study examined the intermediates of chlorpyrifos during the photocatalytic degradation of chlorpyrifos, and a degradation path was proposed, at the same time, the degradation mechanism of chlorpyrifos was revealed. This study provides a scientific basis for the development of efficient heterojunction photocatalysts.

Crystal Growth and Structural Characterization of Cs2LiLaBr6:Ce Using Neutron Diffraction

AbstractCe‐doped Cs2LiLaBr6 (CLLB) scintillator crystals, known for their superior neutron/gamma dual‐mode detection capability and exceptional scintillation properties, have garnered significant attention for both fundamental science and practical applications. The role of Ce3+ cations as luminescent centers is pivotal, influencing the scintillation properties as their concentration varies. While the effects of Ce3+ concentration on scintillation performance are well‐documented, the ramifications for crystalline structure remain less explored. In this study, high‐quality CLLB:Ce single crystals are fabricated(atomic packing factor of maximum doped Ce is 0.04%) using the vertical Bridgman (VB) method and subsequently characterized their crystalline structure by neutron diffraction, X‐ray diffraction (XRD), and elemental analysis. The findings reveal a correlation between Ce3+ concentration and the crystal cell parameters, presenting intriguing deviations from Vegard's law. Such observations suggest the potential presence of alternative defects, potentially Li+ interstitials, in CLLB:Ce. This work offers critical insights for advancing the understanding and optimization of CLLB:Ce scintillators.

Li4Mo5O17 crystal as possible scintillating material: Growth and luminescence properties

Transparent Li4Mo5O17 crystals with dimensions 60 × 30 × 20 mm were grown by low-thermal-gradient Czochralski technique. Optimal growth parameters were determined. According to SCXRD, Li4Mo5O17 compound crystallizes in the triclinic space group of P1¯ and the unit cell parameters at 150 K are a = 6.7596(2) Å, b = 9.4546(3) Å, c = 10.7909(3) Å, α = 73.1610(10)°, β = 88.8810(10)°, γ = 69.7460(10)°, V = 616.75(3) Å3. Uniformity of obtained crystals was confirmed by XRD analysis. Li4Mo5O17 crystal structure and cell parameters were studied by SCXRD. Li4Mo5O17 melting point at 546 °C was determined by DSC curve in 300–1000 K range. Luminescence was registered with peak maximum 670 nm at 370 nm excitation and 645 nm at 300 nm excitation.

Synthesis and structural characterization of nanocomposites ZnCo2O4/ZnO prepared by co-precipitation method

ZnCo2O4 doped ZnO composites were successfully prepared by the coprecipitation process. X-ray powder diffraction (XRD) is used for the structural characterization of prepared and heat-treated samples. Typical diffraction peaks corresponding to the cubic ZnCo2O4 spinal structure were identified for the sample which was calcined at a temperature of 500 °C. XRD data was used and using the Deby Scherrer concept crystallite size of ZnCo2O4 was estimated to be 38.47 nm. Whilst ZnO is jumbled in ZnCo2O4 and heat dealt with at 500 °C a new section (Zn0.85Co0.15)O is evolved having a hexagonal structure. The crystal size of (Zn0.85Co0.15)O was estimated to be 31.33 nm. The crystal size, cell parameters, R-Factor, and structural properties of nanocomposites were investigated. The Goodness Fit factor, cell parameters, and R-factor had been examined employing Rietveld Refinement. When a sample is heated above 500 °C, then at 650 °C first-rate peaks of simplest (Zn0.85Co0.15)O are observed.

Phase Equilibria in the Cu2Se–Cu8SiSe6–Cu8GeSe6 System

Phase equilibria in the Cu2Se–Cu8SiSe6–Cu8GeSe6 area of the Cu2Se–SiSe2–GeSe2 system have been studied using differential thermal analysis (DTA), X-ray powder diffraction analysis (XRD), scanning electron microscopy (SEM), and energy-dispersive spectroscopy (EDX). The results served to plot a Т–х diagram of the Cu8SiSe6–Cu8GeSe6 boundary system, a series of polythermal sections, and a 300-K isothermal section of the phase diagram and a liquidus surface projection for the title system. The primary crystallization and homogeneity fields of phases, and the characters and temperatures of invariant and monovariant equilibria have been determined. In the Cu8SiSe6–Cu8GeSe6 boundary system, continuous solid solutions have been found to exist between the high-temperature phases of the terminal compounds and extensive homogeneity area based on their low-temperature phases were found. The crystal lattice types and unit cell parameters have been determined for the terminal compounds and both phases of solid solutions using X-ray powder diffraction data. The prepared phases of variable composition are of interest as environmentally friendly functional materials.

New features of the RootProf program for model-free analysis of unidimensional profiles

The RootProf computer program applies multivariate model-free analysis to crystallographic data and to any x, y experimental data in general. It has been enhanced with several new features, including a graphical user interface, multithreading implementation and additional pre-processing options. The program also includes novel qualitative analysis methods, such as semiquantitative estimates derived from principal component analysis (PCA) and restrained PCA to extract the diffraction signal from active atoms. Additional quantitative analysis methods have been included, involving the combination of different datasets or the application of the standard addition method as well as tools for crystallinity analysis, kinetic analysis and extraction of free crystal cell parameters from a pair distribution function profile. The ROOT data analysis framework supports the program and can be installed on the current major platforms such as Windows, Linux and Mac OSX with detailed user documentation included. Applications of the new developments are presented and discussed in the paper, and related command files are provided as supporting information.

Polymerized methyl imidazole silver bromide (CH3C6H5AgBr)6: Synthesis, crystal structures, and catalytic activity

Abstract One-pot synthesis of polymerized methyl imidazole silver bromide (CH3C6H5AgBr)6 Compound 1 was carried out by the reaction of methylimidazole, 1,2-dibromoethane, and Ag2O in tetrahydrofuran at 60°C for 2 h. Compound 1 was characterized by elemental analysis, 1 H nuclear magnetic resonance, and single crystal X-ray diffraction. The crystal cell parameters of Compound 1 are as follows: a = 8.916(4) Å, b = 17.655(9) Å, c = 9.024(4) Å, α = 90°, β = 103.621(7)°, γ = 90°, V = 1380.6(12) Å3, and Z = 4. The silver atoms in Compound 1 are pentacoordinated with three bromine atoms, one silver atom, and one nitrogen atom of methyl imidazole, and polymeric methyl imidazole silver bromide was formed based on this structure. The catalytic effects under optimized conditions were investigated in this study, and the results showed that Compound 1 possesses a strong catalytic effect on the oxidation of 2-methylnaphthalene with a conversion rate of 77.15% by using hydrogen peroxide as the oxidant at 80°C for 3 h. The catalytic mechanism was explored simultaneously.

Towards the extraction of the crystal cell parameters from pair distribution function profiles.

The approach based on atomic pair distribution function (PDF) has revolutionized structural investigations by X-ray/electron diffraction of nano or quasi-amorphous materials, opening up the possibility of exploring short-range order. However, the ab initio crystal structural solution by the PDF is far from being achieved due to the difficulty in determining the crystallographic properties of the unit cell. A method for estimating the crystal cell parameters directly from a PDF profile is presented, which is composed of two steps: first, the type of crystal cell is inferred using machine-learning approaches applied to the PDF profile; second, the crystal cell parameters are extracted by means of multivariate analysis combined with vector superposition techniques. The procedure has been validated on a large number of PDF profiles calculated from known crystal structures and on a small number of measured PDF profiles. The lattice determination step has been benchmarked by a comprehensive exploration of different classifiers and different input data. The highest performance is obtained using the k-nearest neighbours classifier applied to whole PDF profiles. Descriptors calculated from the PDF profiles by recurrence quantitative analysis produce results that can be interpreted in terms of PDF properties, and the significance of each descriptor in determining the prediction is evaluated. The cell parameter extraction step depends on the cell metric rather than its type. Monometric, dimetric and trimetric cells have top-1 estimates that are correct 40, 20 and 5% of the time, respectively. Promising results were obtained when analysing real nanocrystals, where unit cells close to the true ones are found within the top-1 ranked solution in the case of monometric cells and within the top-6 ranked solutions in the case of dimetric cells, even in the presence of a crystalline impurity with a weight fraction up to 40%.

Biomineralization of mantis shrimp dactyl club following molting: Apatite formation and brominated organic components

The stomatopod Odontodactylus scyllarus uses weaponized club-like appendages to attack its prey. These clubs are made of apatite, chitin, amorphous calcium carbonate, and amorphous calcium phosphate organized in a highly hierarchical structure with multiple regions and layers. We follow the development of the biomineralized club as a function of time using clubs harvested at specific times since molting. The clubs are investigated using a broad suite of techniques to unravel the biomineralization history of the clubs. Nano focus synchrotron x-ray diffraction and x-ray fluorescence experiments reveal that the club structure is more organized with more sub-regions than previously thought. The recently discovered impact surface has crystallites in a different size and orientation than those in the impact region. The crystal unit cell parameters vary to a large degree across individual samples, which indicates a spatial variation in the degree of chemical substitution. Energy dispersive spectroscopy and Raman spectroscopy show that this variation cannot be explained by carbonation and fluoridation of the lattice alone. X-ray fluorescence and mass spectroscopy show that the impact surface is coated with a thin membrane rich in bromine that forms at very initial stages of club formation. Proteomic studies show that a fraction of the club mineralization protein-1 has brominated tyrosine suggesting that bromination of club proteins at the club surface is an integral component of the club design. Taken together, the data unravel the spatio-temporal changes in biomineral structure during club formation. Statement of significanceMantis shrimp hunt using club-like appendages that contain apatite, chitin, amorphous calcium carbonate, and amorphous calcium phosphate ordered in a highly hierarchical structure. To understand the formation process of the club we analyze clubs harvested at specific times since molting thereby constructing a club formation map. By combining several methods ranging from position resolved synchrotron X-ray diffraction to proteomics, we reveal that clubs form from an organic membrane with brominated protein and that crystalline apatite phases are present from the very onset of club formation and grow in relative importance over time. This reveals a complex biomineralization process leading to these fascinating biomineralized tools.

Investigation on growth, crystal structure, third-order optical nonlinearity properties and DFT computational studies of novel proton transfer 3-aminopyridine P-nitrobenzoate P-nitrobenzoic acid (3APPNB) single crystal for third-order NLO applications

A new organic single crystal of 3-aminopyridine p-nitrobenzoate p-nitrobenzoic acid (3APPNB) with a size of 8 × 4 × 2 mm3 was grown by slow evaporation solution growth technique at room temperature using methanol solvent. The lattice parameter values were evaluated with the help of single crystal XRD and it confirms that the 3APPNB crystal belongs to triclinic crystal structure and the space group P-1. Crystal unit cell parameters are a = 9.3384(5) Å, b = 10.0403(5) Å, c = 11.094(6) Å, α = 109.4940(10)°, β = 93.964(2)°, γ = 99.890(2)° and V = 957.03 (9) (Å3) were determined. The 3APPNB crystal crystallizes in a centrosymmetric nature, triclinic system and space group P-1. SCXRD study shows that both the anion and the cation are interlinked to each other by two types of symmetrical intermolecular C–H…O and N–H···O hydrogen bonds. The crystalline nature and hkl phases have been determined using Powder XRD studies. The presence of different vibrational groups in the 3APPNB compound is examined by employing Fourier transform infrared (FT-IR) spectral analysis. UV–Vis-DRS spectral analysis signifies that the 3APPNB has a wide transmittance (98 %) and a cut-off wavelength of around 317 nm. The etch pit density (EDP) of 3APPNB crystal was examined by a chemical etching analysis. The thermal studies expose that 3APPNB is thermally stable up to 172 °C. The surface morphology of the 3APPNB is analyzed by SEM. The nonlinear properties like β, n2 and χ(3) were measured through the Z-scan analysis and the values were calculated to be 5.78 × 10−5 m/W, 8.05 × 10−12 m2/W) and χ(3) = 8.936 × 10−9. The third-order nonlinear optical (TONLO) χ(3) values are higher. The achieved TONLO χ(3) value when compared to other similar constituents is owing to the tarnish movement of π-electron configuration from the donor to an acceptor that makes the molecules highly polarized. The results reveal that the 3APPNB crystal finds applications in devices like optical switching and optical limiting. The quantum-chemical theoretical analyses are performed to measure the intrinsic properties of the 3APPNB molecules using DFT calculation. The band gap, orbital energy and second hyperpolarizability are also studied using changing the applied field. Furthermore, Quantum chemical calculations are used to obtain the MESP, HOMO-LUMO and first-order hyperpolarizability for the 3APPNB compound.

Effects of sintering temperature on the characteristics of aluminum oxide ceramics obtained without pressure using sintering additives of the Al2O3‒SiO2‒CaO system

The alumina ceramics with high compressive strength were prepared by pressureless sintering, and the kaolinite and calcium carbonate were added as Al2O3‒SiO2‒CaO sintering additives. The effects of sintering temperature on the volume shrinkage, bulk density, water absorption and compressive strength of the alumina ceramics were studied. The phase composition, crystal cell parameters, average grain size and microstructure of the ceramic were analyzed by XRD, SEM and EDS. The results show that the lattice tends to packed with the increase of sintering temperature. The bonding between grains is the most compact after sintering at 1700 ℃. The volume shrinkage increases with the increase of sintering temperature. The water absorption of alumina ceramics after sintering at 1700 °С reaches the minimum value of 0,06 %. The bulk density and compressive strength increase first and then decrease with the increase of sintering temperature. At 1700 ℃, optimized mechanical properties of alumina ceramics is obtained, with a bulk density of 3,80 g/cm3 and a compressive strength of 1323 MPa. Ill. 10. Ref. 41. Tab. 4.

Synthesis, crystal structure and DFT study of 1,1-dimethylethyl (2R)-2-(hydroxydiphenylmethyl)-1-pyrrolidinecarboxylate

During the asymmetric reduction process of Corey Bakshi Shibata chiral reagent, the target compound 1,1-dimethylethyl (2R)-2-(hydroxydiphenylmethyl)-1-pyrrolidine carboxylate was unexpectedly discovered. The structure was characterized by 1H NMR, 13C NMR, MS, and FT-IR. The crystal belongs to orthogonal crystal system, space group P212121, crystal cell parameters: a = 8.9941(8) Å, b = 9.8001(9) Å, c = 22.706(2) Å, α = 90°, β = 90°, γ = 90°, μ (MoKα) = 0.71073 Å mm−1. DFT further analyzed its structure. The frontier molecular orbital and molecular electrostatic potential of the target compound were further studied.

Hybrid electrochemical capacitor with high performance built by Co2.1Ni2.1Zn1.8(CO3)2(OH)8·H2O ternary basic carbonate

Metal basic carbonate materials (M-CH), which are employed as precursors of metal hydroxides/oxides, have recently popularity as battery-type electrodes due to their exceptional energy storage performance. However, a unitary metal basic carbonate is insufficient to meet today’s challenges. To make hybrid electrochemical capacitors, multiple-metals basic carbonate materials must to be designed and synthesized. Herein, a one-step hydrothermal method is used to produce Co basic carbonate doped with Ni and Zn (Co, Ni, Zn-CH). The results of X-ray diffractometer refinement demonstrate that following Ni, Zn co-substitution for Co ions, the crystal cell parameters of Co-CH drop. In a three-electrode system, such changes facilitate the electronic transfer, resulting in a high specific capacity of 91.80 mAh g−1 at 1 A g−1, a high rate performance of 52.42% at 20 A g−1, and a 5000-cycle stability of 91.85% at 10 A g−1. Furthermore, an assembled hybrid electrochemical capacitor (HEC) can provide an energy density of 36.10 Wh kg−1 at a power density of 1009.65 W kg−1 and a capacity retention of up to 91.93% after 5000 cycles. Two homemade hybrid electrochemical capacitors connected in series impressively maintain eight LEDs glowing for 30 min, demonstrating superior energy storage capability.

Synthesis, crystal growth and characterization of piperazinium 5-nitrosalicylate (P5NS) single crystal for nonlinear optical (NLO) applications

A single crystal of Piperazinium 5-nitrosalicylate (P5NS) was grown by using slow evaporation solution technique (SEST). The structural analysis (crystal system & cell parameter) of the grown P5NS crystal was examined by single crystal XRD and it exposed that the P5NS crystal has a crystal triclinic system and space group (P-1). Using powder XRD analysis, miller index and (h k l) planes were identified. The P5NS crystal has a sharp cutoff wavelength around 380 nm and is transparent in UV region. The FTIR analysis was investigated on the P5NS crystal to find out the P5NS functional groups. The thermogravimetric and differential thermal analysis illustrate that the P5NS crystal is thermally stable upto 255 °C. Further increase in the temperature resulted in decomposition of P5NS. The etch pit density of P5NS crystal has been calculated by using the chemical etching analysis. The Photoconductivity study reveals that the grown PMC crystal has positive photoconductive nature. The electrical properties, dielectric constant and dielectric loss were determined. The laser damage threshold (LDT) analysis was investigated by Nd: YAG laser and the wavelength of laser is 1064 nm. Intermolecular interactions of P5NS is executed by the Hirshfeld surface analysis. The NLO susceptibility (χ(3)) was calculated by the Z-scan method using the source of He-Ne laser, whose wavelength is 632.8 nm.

P‐12.10: Study on Optical Performance of Nomally White Reflective LCD

The optical performance of normally white reflective LCDs with various liquid crystal cell parameters and light scattering structures was investigated. The reflectivity and reflective CR both increased first and then decreased as the twist angle increased, whereas the color coordinate of white showed obvious cell gap dependency. Meanwhile, research revealed that while the light‐diffusing film had obvious advantages in terms of reflective optical performance, it could cause significant losses in transmissivity and transmissive CR, necessitating different design considerations for Full‐Reflective LCD and Trans‐Reflective LCD. Finally, the optimum design parameters were applied to our RLCD, which improved the reflectivity and CR while also achieving a better display effect of white pattern.

Crystal Structure L-Asparagine Potassium Nitrate Single Crystals

The elemental analysis of the compound confirms the ratio of the compound. The sharp and well defined Bragg peaks obtained in the powder X-ray diffraction pattern confirm the crystalline nature of the compound. The single crystal unit cell parameters of the compound show that the grown crystal belongs to orthorhombic system with space group P. The optical property of the compound was ascertained through UV-visible spectral analysis. The various characteristics absorption bands in the compound were assigned through Fourier transform infra-red (FTIR) spectroscopy. Thenonlinear optical property study indicates that the compound has SHG efficiency 0.50 times greater than that of standard potassium dihydrogen phosphate (KDP).