Orthorhombic Pbcn Research Articles

High-pressure reactions between the pnictogens: the rediscovery of BiN.

We explore chemical reactions within pnictogens with an example of bismuth and nitrogen under extreme conditions. Understanding chemical reactions between Bi and N, elements representing the first and the last stable elements of the nitrogen group, and the physical properties of their compounds under ambient and high pressure is far from being complete. Here, we report the high-pressure high-temperature synthesis of orthorhombic Pbcn BiN (S.G. #60) from Bi and N2 precursors at pressures above 40GPa. Using synchrotron single-crystal X-ray diffraction on the polycrystalline sample, we solved and refined the compound's structure and studied its behavior and compressibility on decompression to ambient pressure. We confirm the stability of Pbcn BiN to pressures as low as 12.5(4)GPa. Below that pressure value, a group-subgroup phase transformation occurs, resulting in the formation of a non-centrosymmetric BiN solid with a space group Pca21 (S.G. #29). We use ab initio calculations to characterize the polymorphs of BiN. They also provide support and explanation for our experimental observations, in particular those corresponding to peculiar Bi-N bond evolution under pressure, resulting in a change in the coordination numbers of Bi and N as a function of pressure within the explored stability field of Pbcn BiN.

Elastic, electronic, and magnetic properties of MNb2O6 (M = Mn, Fe, Co, Ni) in the orthorhombic Pbcn structure, a computational study

The orthorhombic niobates containing magnetic transition ions such as Mn, Fe, Co, and Ni show excellent promise for materials in energy storage, electro-photoactivity, and low-dimensional magnetic character. We report on the computational studies focusing on the elastic, electronic, and magnetic properties of four compounds with chemical formulae MNb2O6 (M = Mn, Fe, Co, Ni) in orthorhombic Pbcn crystal structure using the plane wave density functional theory (DFT) computations. The fully optimized crystal structures were used to study the elastic stiffness, compliance, bulk, and young moduli, the Poisson ratios, and anisotropy constants in both single crystal and polycrystalline compounds. Moreover, the electronic structure including the bandgaps, density of states, and magnetic states was also determined. The bandgap values of 2.98 eV, 2.64 eV, 2.70 eV, and 1.86 eV were obtained for MNb2O6 (M = Mn, Fe, Co, Ni), respectively. The Young’s modulus in all samples showed anisotropic behavior. The sound velocity and Debye’s temperature showed a decrease across the series MNb2O6 (M = Mn, Fe, Co, Ni). All four compounds have an antiferromagnetic ground state and the spin-only moments of these ions were found to be 4.55 μB for Mn3+, 3.62 μB for Fe3+, 2.64 μB for Co3+, and 1.68 μB for Ni3+. Overall, this study provides a comprehensive theoretical investigation of the basic materials properties of MNb2O6 (M = Mn, Fe, Co, Ni) which will enable the researcher working on the application of these materials in devices to carefully tailor their properties according to the application requirements.

Electrochromic Corundum-like Compound Based on the Reversible (De)insertion of Lithium: Li2Ni2W2O9.

The search for efficient anodic electrochromic materials is essential to the development of electrochromic devices, such as smart windows. Magnetron-sputtered lithium-nickel-tungsten mixed oxides are good candidates to tackle this issue; however, they display a complicated microstructure, making it difficult to pinpoint the origin of their electro-optical properties. Herein, by exploring the Li2O-NiO-WO3 phase diagram, we obtained a new phase, Li2Ni2W2O9, that crystallizes in the orthorhombic Pbcn space group. This material can reversibly uptake/release 0.75 Li+ (31 mA h·g-1) when cycled between 2.5 and 5.0 V versus Li+/Li. Moreover, through operando optical microscopy, we show that this new phase is electrochromic, and crucial information can be accessed about the diffusion-limited insertion of lithium at the single-particle scale. This study sets the ground for future syntheses of electrochemically active materials crystallizing in the ramsayite structure and details how the electrochromic properties of battery materials can be used to shed some light on their electrochemical mechanisms.

ZnTa2O6 - holistic insights into a potential high-temperature piezoelectric candidate with tri-α-PbO2 structure

We have comprehensively investigated the structural, morphological, vibrational, thermal, and surface charge properties of ZnTa2O6 (ZTO) system, which is predicted to be a novel, lead-free, high-temperature piezoelectric candidate. Single-phase polycrystalline samples were formed having orthorhombic Pbcn symmetry with the tri-α-PbO2 structure. ZTO was highly Raman active, expressing higher electronically excited states of even parity and with the presence of far-IR modes. The crystallization of ZTO was observed at ∼691 °C with a melting enthalpy, ∆Hm = ∼301.7 J/g. Force-driven dielectric constant (εr) was found to be 7.05 with an ultra-low loss tangent value of 1 × 10−4 at 0.45 N dynamic force. Energy storage efficiency of 43% at 5 kV/cm and a piezoelectric charge coefficient (d33) value of 20 pC/N were obtained. The confluence of all these properties makes ZTO a novel piezoelectric material with high-temperature stability whilst further evoking applications in energy harvesting, electronics, memory storage, and electromechanical systems.

Importance of R-CH3⋯O tetrel bonding and vinyl⋯aryl stacking interactions in stabilizing the crystal packing of 2’,4’-dihydroxy-3’-methoxychalcone: Exploration of antileishmanial activity and molecular docking studies

A detailed experimental and theoretical investigation of a chalcone derivative 2’,4’-dihydroxy-3’-methoxychalcone (DHMC) isolated from Argentinean type-Zuccagnia propolis has been performed. The isolated compound was characterized by 1H and 13C Nuclear Magnetic Resonance (NMR), infrared (IR) and Raman spectroscopies and its crystal structure was solved by single-crystal X-ray diffraction (XRD). The molecular geometry of the title compound was investigated theoretically and a very good agreement between experimental and computed geometrical parameters and vibrational frequencies have been observed. The substance crystallized in the orthorhombic Pbcn crystal system, with Z= 8 molecules per unit cell. The molecular geometry of the molecule is mainly stabilized by intramolecular O-H⋯O(keto) hydrogen bonds. The structure reveals that the crystal packing is mainly governed by O-H⋯O and C-H⋯O hydrogen bonds. The supramolecular assembly of the compound in solid state is also stabilized by σ-hole tetrel bonding interactions (O⋯C) involving the O-atom of the hydroxyl and the carbon atom of the methoxy group. Other interactions such as C-H⋯π and vinyl⋯π stacking interactions are also relevant in the stabilization of the solid structure of DHMC. The interaction energies of the different self-assembled dimers have been estimated using DFT calculations and various computational tools including MEP surfaces, QTAIM, NBO and NCI plot analysis. The antileishmanial activity of DHMC indicates that the compound was active against the main specie that cause tegumentary leishmaniosis in Argentina. The computational molecular docking simulation was used to predict the binding potential of the title chalcone derivative against six different leishmanial protein targets.

Theoretical studies, Hirshfeld surface analysis, and crystal structure determination of a newly synthesized benzothiazole copper(II) complex

A mononuclear copper(II) complex [Cu(LBTZ)2] was synthesized from the Schiff base HLBTZ (2-(benzo[d]thiazol-2-yl)-6-ethoxyphenol). The structural validation of the compounds was carried out with the help of different studies viz., elemental (C, H, and N), FT-IR, NMR (1H and 13C), and for [Cu(LBTZ)2], by X-ray crystal diffraction method. The complex was crystallized out in the orthorhombic Pbcn space group and exhibits a highly distorted tetrahedral geometry. Hirshfeld surface (HS) analysis using 2D fingerprint plots of the [Cu(LBTZ)2] was conducted to elaborate on different kinds of non-covalent, inter, and intramolecular interactions that existed in the solid crystalline scaffolds, which accounted for the strengthening of the crystal lattice. The molecular structures of the HLBTZ and [Cu(LBTZ)2] were further investigated by optimizing them with the help of DFT using the B3LYP hybrid method, and the Def2-TZVP basis set. The optimized geometries of the compounds and their related molecular parameters like frontier orbital energy gap, dipole moment, molecular electrostatic potential map, and natural bond orbitals calculation have also been used to understand the properties.

Peculiar Spin-Crossover Behavior in the 2D Polymer K[FeIII(5Cl-thsa)2

A potassium salt of the N2S2O2-coordination Fe(III) anion K[Fe(5Cl-thsa)2] (1) (5Cl-thsa - 5-chlorosalicylaldehyde thiosemicarbazone) is synthesized and characterized structurally and magnetically over a wide temperature range. Two polymorphs of salt 1 characterized by the common 2D polymer nature and assigned to the same orthorhombic Pbcn space group have been identified. The molecular structure of the minor polymorph of 1 was solved and refined at 100, 250, and 300 K is shown to correspond to the LS configuration. The dominant polymorph of 1 features K+ cations disordered over a few crystallographic sites, while the minor polymorph includes fully ordered K+ cations. The major polymorph exhibits a complete three-step cooperative spin-crossover transition both in the heating and cooling modes: The first step occurs in a temperature range from 2 to 50 K; the second abrupt hysteretic step occurs from 200 to 250 K with T1/2 = 230 K and a 6 K hysteresis loop. The third gradual step occurs from 250 to 440 K. According to 57Fe Mössbauer, XRPD, and EXAFS data, the spin-crossover transition for the dominant polymorph is quite peculiar. Indeed, the increase in the HS concentration by 57% at the second step does not result in the expected significant increase in the iron(III)-ligand bond lengths. In addition, the final step of the spin conversion (ΔγHS = 26%) is associated with a structural phase transition with a symmetry lowering from the orthorhombic (Pbcn) to the monoclinic (P21/n) space group. This nontrivial phenomenon was investigated in detail by applying magnetization measurements, electron spin resonance, 57Fe Mössbauer spectroscopy, and DFT calculations. These results provide a new platform for understanding the multistep spin-crossover character in the Fe(III) thsa-complexes and related compounds.

Crystal structures and comparisons of potassium rare-earth molybdates KRE(MoO4)2 (RE = Tb, Dy, Ho, Er, Yb, and Lu).

Six potassium rare-earth molybdates KRE(MoO4)2 (RE = Tb, Dy, Ho, Er, Yb, and Lu) were synthesized by flux-assisted growth in K2Mo3O10. The crystal structures were determined using single-crystal X-ray diffraction data. The synthesized molybdates crystallize with the ortho-rhom-bic Pbcn space group (No. 60). Trendlines for unit-cell parameters were calculated using data from the current study. The unit-cell parameters a and c increase linearly whereas b decreases with larger RE cations, based on crystal radii. The unit-cell volumes increase linearly and the densities decrease linearly with larger RE cations. The average distances between the RE cations and the nearest O atoms increase with larger cations whereas the average distances of Mo-O and K-O do not show specific trends.

Lack of linear magnetoelectric effect in ferrimagnetic distorted honeycomb Ni4Nb2O9

M 4 A 2O9 transition metal oxides, with M a divalent cation and A Nb or Ta, that exhibit a structure derived from corundum constitute an interesting class of materials due to their possible magnetoelectric properties. The lack of a linear magnetoelectric effect in Ni4Nb2O9, unlike Mn4Nb2O9 or Co4Nb2O9, is explained by a comprehensive investigation, combining synchrotron x-ray and neutron diffraction with magnetization, dielectric, and polarization measurements. The m′m′m magnetic point group associated with the Pb′cn′ ferrimagnetic structure induced below 76 K by the orthorhombic Pbcn structure of Ni4Nb2O9 forbids indeed such an effect. The crystal structure and magnetic ground state of Ni4Nb2O9 are discussed and compared with those of magnetoelectric P3¯c1M4A2O9 compounds whose structure derives from corundum.

An indication of spin-transition accompanied by an order-disorder structural transformation in [Ni(phpyNO)2(NCS)2] (phpyNO = tert-butyl 5-phenyl-2-pyridyl nitroxide).

Reaction of nickel(ii) thiocyanate and tert-butyl 5-phenyl-2-pyridyl nitroxide (phpyNO) afforded a 2p–3d–2p heterospin triad [Ni(phpyNO)2(NCS)2]. The compound crystallizes in the orthorhombic Pbcn space group. The whole molecule is crystallographically independent. The torsion angles around Ni–O–N–C2py are 26.8(4) and 27.3(4)° at 400 K, indicating appreciable orbital overlaps of the radical π* and nickel(ii) 3dx2−y2/3dz2 orbitals. In a low-temperature region, the torsion was enhanced, and the space group changed to monoclinic P21/c with a doubled asymmetric unit volume. The χmT value was practically null below ca. 140 K and, on heating to 400 K, gradually increased and reached 1.30 cm3 K mol−1. A van't Hoff analysis suggests a spin transition at T1/2 = 530(20) K. Density functional theory calculation reproduced ground Stotal = 0 with singlet-triplet gaps of 910 and 1263 K for the 140 K structure, and the gap was reduced to 297 K at 400 K. Consequently, the present compound can be considered as an incomplete spin-crossover material, as a result of T1/2 located above the experimental temperature window.

Magnetic and structural properties of Ni-substituted magnetoelectric Co4Nb2O9

The magnetic and structural properties of polycrystalline Co$_{4-x}$ Ni$_x$ Nb$_2$ O$_9$ (x=1,2) have been investigated by neutron powder diffraction, magnetization and heat capacity measurements, and density functional theory (DFT) calculations. For x=1, the compound crystallizes in the trigonal P$\bar{3}$c1 space group. Below T$_N$ = 31 K it develops a weakly non-collinear antiferromagnetig structure with magnetic moments in the ab-plane. The compound with x=2 has crystal structure of the orthorhombic Pbcn space group and shows a hard ferrimagnetic behavior below T$_C$ =47 K. For this compound a weakly non-collinear ferrimagnetic structure with two possible configurations in ab plane was derived from ND study. By calculating magnetic anisotropy energy via DFT, the ground-state magnetic configuration was determined for this compound. The heat capacity study in magnetic fields up to 140 kOe provide further information on the magnetic structure of the compounds.

Molecular structure, spectroscopic, solvatochromic, dyeing performance and biological evaluations of heterocyclic azo dye, 4-[(E)-(4-hydroxy-2-methylphenyl)diazenyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

A heterocyclic azo dye derived from 3H-pyrazol-3-one and m-cresol was synthesized and structurally confirmed by single crystal X-ray diffraction (SXRD) analysis along with UV–Vis, FT-IR and NMR spectroscopic techniques. This dye exists in azo tautomeric form which crystallizes in the orthorhombic Pbcn space group. However, in solution state, it predominantly exists in hydrazone tautomeric form as shown in the electronic absorption spectra. The influence of the acidic and basic media on the visible absorption spectra of that dye was also examined. The dyeing performance of the title compound on cotton yarn was appreciably good and show good fastness properties. The mutagenicity of the azo dye was screened by Ames salmonella/microsome assay. A considerable interaction observed with herring sperm-DNA, may be through a partial intercalation mode assessed by using electronic spectra. It also shows considerable biological activities such as antioxidant, anti-inflammatory and anti-arthritic activity with significant IC50 value, make it a promising drug candidate.

Crystal structures and luminescent properties of a cadmium(II) metal-organic framework based on tri(4-pyridylphenyl)amine

A luminescent cadmium(II) metal-organic framework, [Cd(tppa)2 (bpdc)2]n (1) (tppa = tri(4-pyridylphenyl)amine, bpdc =4,4′-biphenyldicarboxylic acid), has been solvothermally synthesized by using Cd(NO3)2·4H2O and a mixture of tppa and bpdc. Single crystal X-ray analysis reveals that 1 crystallizes in the orthorhombic system and Pbcn space group. Its overall structure is a twofold interpenetrated framework, and it shows a porosity of 31.8% based on a calculation by PLATON and a 4-c type topological network with the point symbol of {6^5.8}. In addition, 1 may be exploited as WLED due to its ability to give off yellow light under ultraviolet excitation.

Two furan-2,5-dicarboxylic acid solvates crystallized from dimethylformamide and dimethyl sulfoxide.

Furan-2,5-dicarboxylic acid (FDCA) has been ranked among the top 12 bio-based building-block chemicals by the Department of Energy in the US. The molecule was first synthesized in 1876, but large-scale production has only become possible since the development of modern bio- and chemical catalysis techniques. The structures of two FDCA solvates, namely, FDCA dimethylformamide (DMF) disolvate, C6H4O5·2C3H7NO, (I), and FDCA dimethyl sulfoxide (DMSO) monosolvate, C6H4O5·C2H6OS, (II), are reported. Solvate (I) crystallizes in the orthorhombic Pbcn space group and solvate (II) crystallizes in the monoclinic P-1 space group. In (I), hydrogen bonds form between the carbonyl O atom in DMF and a hydroxy H atom in FDCA. Whilst in (II), the O atom in one DMSO molecule hydrogen bonds with hydroxy H atoms in two FDCA molecules. Combined with intermolecular S...O interactions, FDCA molecules form a two-dimensional network coordinated by DMSO.

Stability of FeVO4 under Pressure: An X-ray Diffraction and First-Principles Study.

The high-pressure behavior of the crystalline structure FeVO4 has been studied by means of X-ray diffraction using a diamond-anvil cell and first-principles calculations. The experiments were carried out up to a pressure of 12.3 GPa, until now the highest pressure reached to study an FeVO4 compound. High-pressure X-ray diffraction measurements show that the triclinic P1̅ (FeVO4-I) phase remains stable up to ≈3 GPa; then a first-order phase transition to a new monoclinic polymorph of FeVO4 (FeVO4-II') with space group C2/ m is observed, having an α-MnMoO4-type structure. A second first-order phase transition is observed around 5 GPa toward the monoclinic ( P2/ c) wolframite-type FeVO4-IV structure, which is stable up to 12.3 GPa in coexistence with FeVO4-II'. The unit cell volume reductions for the first and second phase transitions are Δ V = -8.5% and -13.1%. It was observed that phase transitions are irreversible and both high-pressure phases remain stable once the pressure is released. Calculations were performed at the level of the generalized gradient approximation plus Hubbard correction (GGA+ U) and with the hybrid Heyd-Scuseria-Ernzerhof (HSE06) exchange-correlation functional in order to have a good representation of the pressure behavior of FeVO4. We found that theoretical results follow the pressure evolution of structural parameters of FeVO4, in good agreement with the experimental results. Also, we analyze FeVO4-II (orthorhombic Cmcm, CrVO4-type structure) and -III (orthorhombic Pbcn, α-PbO2-type structure) phases and compare our results with the literature. Going beyond the experimental results, we study some possible post-wolframite phases reported for other compounds and we found a phase transition for FeVO4-IV to raspite (monoclinic P21/ c) type structure (FeVO4-V) at 36 GPa (Δ V = -8.1%) and a further phase transition to the AgMnO4-type (monoclinic P21/ c) structure (FeVO4-VI) at 66.5 GPa (Δ V = -3.7%), similar to the phase transition sequence reported for InVO4.

The Smaller the Better: Hosting Trivalent Rare-Earth Guests in Cu–P Clathrate Cages

Summary The most striking difference between the trivalent rare-earth cations and their alkali and alkaline-earth peers is the presence of localized 4 f electrons. Placing trivalent rare-earth cations inside fullerene molecules or in between blocks of intermetallics has given rise to a plethora of fascinating properties and materials. A long-sought-after yet undiscovered material is a semiconducting compound with rare-earth cations situated inside the oversized polyhedral cages of a three-dimensional framework. In this work, we present a synthesis of unconventional clathrates, Ba 8−x R x Cu 16 P 30 , with the smallest pentagonal dodecahedral cages encapsulating La 3+ and Ce 3+ . Their composition and crystal structure were unambiguously determined by a combination of synchrotron powder diffraction, time-of-flight neutron powder diffraction, scanning transmission electron microscopy, and electron energy-loss spectroscopy. Our quantum-mechanical calculations and experimental characterizations show that the incorporation of the rare-earth cations significantly enhances hole mobility and reduces hole concentration, resulting in a drastic (700%) increase in the thermoelectric performance.

Quasi-one-dimensional magnetism in [formula omitted] compounds: From Heisenberg to Ising chains

A series of MnxFe1-xNb2O6 compounds (0⩽x⩽1) is investigated by both X-ray and neutron powder diffraction, as well as specific-heat and magnetic measurements. The samples present orthorhombic Pbcn crystal symmetry, and exhibit weakly coupled magnetic chains. These chains are of Heisenberg type (weak anisotropy) on the Mn-rich side, and Ising-like (strong anisotropy) on the Fe-rich side. Except for 100% Fe (x=0), which has weakly-interacting ferromagnetic Ising chains, a negative Curie-Weiss temperature is obtained from the magnetic susceptibility, indicating dominant antiferromagnetic interactions. At the lowest probed temperature, T=1.5K, true long-range magnetic order is only observed for x=1, 0.8, and 0. Although the ordering is globally antiferromagnetic in all cases, the first two are characterized by a two-sublattice structure with propagation vector k=(0,0,0), while the latter presents alternatingly oriented ferromagnetic chains described by k=(0,12,0). For other compositions, short-range magnetic correlations are extracted from diffuse neutron-scattering data.

Structural phase transitions and photoluminescence properties of oxonitridosilicate phosphors under high hydrostatic pressure.

Spectroscopic properties of a series of (Sr0.98-xBaxEu0.02)Si2O2N2 (0 ≤ x ≤ 0.98) compounds has been studied under high hydrostatic pressure applied in a diamond anvil cell up to 200 kbar. At ambient pressure the crystal structures of (Sr0.98-xBaxEu0.02)Si2O2N2 (0 ≤ x ≤ 0.98) are related to the ratio of strontium to barium and three different phases exists: orthorhombic Pbcn(0.78 ≤ x ≤ 0.98), triclinic P1 (0 < x ≤ 0.65) and triclinic P1 (0.65 < x < 0.78). It was found that Eu2+ luminescence reveals abrupt changes under pressure (decay time, energy and shape) which indicate the variation of the local symmetry and crystal field strength in Eu2+ sites. These changes are attributed to the reversible pressure-induced structural phase transitions of triclinic (Sr0.98-xBaxEu0.02)Si2O2N2 into orthorhombic structure. Pressure in which phase transition occurs decreases linearly with increasing of Ba composition in (Sr0.98-xBaxEu0.02)Si2O2N2 series. Additionally, very different pressure shifts of the Eu2+ luminescence in different phases of (Sr0.98-xBaxEu0.02)Si2O2N2:Eu from −40 cm−1/kbar to 0 cm−1/kbar have been observed. This effect is explained by different interaction of the Eu2+ 5d electron with the second coordination sphere around the impurity cations.

Supramolecular Interactions Direct the Formation of Two Structural Polymorphs from One Building Unit in a One-Pot Synthesis.

Two polymorphs of supramolecular isomers, a discrete dimer and a zig-zag chain, having the same chemical composition, [Mn(Hbit)Cl2 ] (Hbit=1-methyl-2-(1H-1,2,3-triazol-4-yl)-1H-benzo[d]imidazole), were obtained solvothermally in a one-pot synthesis. The isomers differ in a number of ways: orange blocks versus pale-yellow needles, triclinic P1‾ versus orthorhombic Pbcn, double μ2 -Cl versus alternate single and triple μ2 -Cl, coordination number 5 versus 6, and antiparallel versus parallel near-neighbor orientation of Hbit. The packing in each case is driven by the supramolecular interactions, H-bonds (N-H⋅⋅⋅Cl, C-H⋅⋅⋅Cl) and π⋅⋅⋅π overlaps, calculated to be in the range 20-36 kcal mol-1 . Calculations gave a difference of only 2 kcal mol-1 in favor of the dimer, which confirms with the observation of principally the dimer at short reaction time. ESI-MS spectra of the dissolved crystals reveal the same fragments with similar distributions. The presence of two fragments at m/z 286.96 [MnIV (Hbit)Cl-2H]+ and 323.94 [MnIII (Hbit)Cl2 ]+ indicates that [Mn(Hbit)Cl2 ] is the building unit in both cases; thus, the different orientations of the ligands lead to the two polymorphs stabilized by the respective supramolecular interactions. Importantly, the chain form represents the first example with alternate single and triple μ2 -Cl bridges. The magnetic interactions are weakly antiferromagnetic in both cases, with J in the range 0.07-0.34 cm-1 ; however, high-field EPR analysis reveals moderate magneto-anisotropy with D=0.26(1) cm-1 , E=0.06(1) cm-1 and D=0.17(1) cm-1 , E=0.03(1) cm-1 , respectively.

A New Luminescent Zn(II) Coordination Polymer With Eightfold Interpenetrated ths Topology

Via the solvothermal reactions of Zn(NO3)2, H2tdc and bib, a new Zn(II) coordination polymer, namely [Zn(tdc)(bib)0.5(H2O)]n (1 H2tdc = 2,5-thiophenedicarboxylic acid, bib = 1,4-bis(imidazolyl)butane), was obtained. The crystal crystallizes in orthorhombic Pbcn space group, a = 11.6785(4) Å, b = 11.6776(6) Å, c = 19.8439(7) Å, α = b = γ = 90°, Z = 8. The single X-ray structural analysis reveals that compound 1 features a 8-fold interpenetrated 3D framework with 3-connected ths topology. In addition, the solid state luminescent property of 1 was also investigated at room temperature.