Crystal structure and vibrational properties of nonlinear Eu3BWO9 and Nd3BWO9 crystals

IR, Raman, X-ray, electron absorption and luminescence studies have been performed for novel laser Nd₃BWO₉ and Eu₃BWO₉ borotungstates exhibiting non-centrosymmetric crystal structures. The assignment of observed vibrational modes to respective symmetry and vibrations of atoms has been proposed. These studies have shown that vibrational and electronic properties of these crystals can be better explained when P6₃ symmetry is assumed, instead of previously proposed P3 one. The crystal structure refinement has also confirmed that symmetry of the Eu₃BWO₉ borotungstates is P6₃, not P3.     

Crystal structure and lattice dynamics of Sr3Y(BO3)3

X-ray, Raman and infrared (IR) studies of the Sr₃Y(BO₃)₃ (BOYS) single crystal grown by the Czochralski technique are presented. The crystal structure is trigonal, space group (no. 148), and comprises six formula units in the unit cell with the hexagonal axes a=12.527(2) and c=9.280(2) Å. The assignment of the observed vibrational modes is proposed on the basis of lattice dynamics calculations. The unusual large bandwidth of the internal modes and the enhancement of the principal mean square thermal displacements for BO₃ and Y(1) indicate that some type of disorder is present in the studied crystal.     

Structure, energy band, and optical properties of NaLa(PO3)4 crystal

An alkali metal-rare earth phosphate crystal of NaLa(PO₃)₄ has been synthesized by high temperature solid-state reactions and structurally characterized by single crystal X-ray diffraction analysis, for the first time. It crystallizes in the monoclinic P2₁/n space group with lattice parameters: a=7.2655(3), b=13.1952(5), , β=90.382°(1), , Z=4. It is composed of LaO₈ polyhedra and [(PO₃)₄]⁴⁻ chains sharing oxygen atoms to form a three-dimensional framework, delimiting intersecting tunnels in which the sodium ions are located. The IR spectrum, absorption spectrum, and emission spectrum of the compound have been investigated. The absorption edge is located at 340 nm (3.60 eV). The calculated total and partial densities of states indicate that the top of valence bands is mainly built upon O-2p states which interact with P-3p states via σ (P-O) interactions, and the low conduction bands mostly originates from unoccupied La-5d states. The P-O bond is mostly covalent in character, and the ionic character of the Na-O bond is larger than that in the La-O bond.     

Synthesis, crystal structure and electrical characterization of two new potassium uranyl molybdates K2(UO2)2(MoO4)O2 and K8(UO2)8(MoO5)3O6

Two new potassium uranyl molybdates K₂(UO₂)₂(MoO₄)O₂ and K₈(UO₂)₈(MoO₅)₃O₆ have been obtained by solid state chemistry . The crystal structures were determined by single crystal X-ray diffraction data, collected with MoKα radiation and a charge coupled device (CCD) detector. Their structures were solved using direct methods and Fourier difference techniques and refined by a least square method on the basis of F² for all unique reflections, with R₁=0.046 for 136 parameters and 1412 reflections with I?2σ(I) for K₂(UO₂)₂(MoO₄)O₂ and R₁=0.055 for 257 parameters and 2585 reflections with I?2σ(I) for K₈(UO₂)₈(MoO₅)₃O₆. The first compound crystallizes in the monoclinic symmetry, space group P2₁/c with a=8.250(1) Å, b=15.337(2) Å, c=8.351(1) Å, β=104.75(1)°, ρ_mes=5.22(2) g/cm³, ρ_cal=5.27(2) g/cm³ and Z=4. The second material adopts a tetragonal unit cell with a=b=23.488(3) Å, c=6.7857(11) Å, ρ_mes=5.44(3) g/cm³, ρ_cal=5.49(2) g/cm³, Z=4 and space group P4/n.In both structures, the uranium atoms adopt a UO₇ pentagonal bipyramid environment, molybdenum atoms are in a MoO₄ tetrahedral environment for K₂(UO₂)₂(MoO₄)O₂ and MoO₅ square pyramid coordination in K₈(UO₂)₈(MoO₅)₃O₆. These compounds are characterized by layered structures. The association of uranyl ions (UO₇) and molybdate oxoanions MoO₄ or MoO₅, give infinite layers [(UO₂)₂(MoO₄)O₂]²⁻ and [(UO₂)₈(MoO₅)₃O₆]⁸⁻ in K₂(UO₂)₂(MoO₄)O₂ and K₈(UO₂)₈(MoO₅)₃O₆, respectively. Conductivity properties of alkali metal within the interlayer spaces have been measured and show an Arrhenius type evolution.     

Orientation disorder in ammonium elpasolites: Crystal structures of (NH4)3AlF6, (NH4)3TiOF5 and (NH4)3FeF6

Crystal structures of the known (NH₄)₃AlF₆(I) and (NH₄)₃FeF₆(III) and new (NH₄)₃TiOF₅(II) elpasolites were refined by localizing anions (F⁻, O²⁻) in four acceptable positions of the cubic system Fm3m (Z=4) with a=8.9401(3), 9.1104(3), 9.110(1) Å, respectively. According to the refinement data and a rather large entropy change due to fluorine (oxygen) octahedra disordering in the above compounds and in (NH₄)₃WO₃F₃(IV) elpasolite, it was found that fluorine (oxygen) atoms are randomly distributed in two ways, in general 192l position or in mixed 24e + 96j one. Statistics in fluorine (oxygen) distribution is, probably, the result of domain structure of the crystals.     

Structure and luminescence properties of silver-doped NaY(PO3)4 crystal

Single crystals of NaY(PO₃)₄ and Ag_0.07Na_0.93Y(PO₃)₄ have been synthesized by flux method. These new compounds turned out to be isostructural to NaLn(PO₃)₄, with Ln=La, Nd, Gd and Er [monoclinic, P2₁/n, a=7.1615(2) Å, b=13.0077(1) Å, c=9.7032 (3) Å, β=90.55 (1)°, V=903.86(14) Å³ and Z=4]. The structure is based upon long polyphosphate chains running along the shortest unit-cell direction and made up of PO₄ tetrahedra sharing two corners, linked to yttrium and sodium polyhedra. Infrared and Raman spectra at room temperature confirms this atomic arrangement. The luminescence of silver ions was reported in metaphosphate of composition Ag_0.07Na_0.93Y(PO₃)₄. One luminescent centre was detected and assigned to single Ag⁺ ions.     

Synthesis and crystal structure of the monoclinic modification of Yb(ReO4)3(H2O)4

Ytterbium(III) tetraaquatris(tetraoxorhenate(VII)), Yb(ReO₄)₃(H₂O)₄, was prepared by the reaction of Yb₂O₃ with concentrated HReO₄ at room temperature. The colorless compound crystallizes in the monoclinic space group P2₁/n (No. 14) with four formula units per unit cell (a=730.5(1) pm, b=1484.1(5) pm, c=1311.7(2) pm, β=93.69(1)). The main feature of the crystal structure is the formation of chains _∞¹[Yb(H₂O)₄(ReO₄)₂(ReO₄)_2/2] running along [100]. This arrangement shows distorted cubic antiprisms of [Yb(H₂O)₄(ReO₄)₂(ReO₄)_2/2] interconnected via the ReO₄⁻ ligands. The chains are held together in the solid by hydrogen bonding. The compound is paramagnetic and follows the Curie-Weiss law with a magnetic moment of 4.0 μ_B at room temperature and θ=−42 K. It loses hydration water in two steps at temperatures below 400 K; decomposition begins at 850 K, forming Yb₂O₃(Re₂O₇)₂ and is complete at 1350 K leading to Yb₂O₃ as final product.     

Structure, thermal stability and properties of Li3Sc(BO3)2

Polycrystalline Li₃Sc(BO₃)₂ was synthesized through the solid-state reaction, which is air-, water- and thermal-stable below about 929 °C. Its crystal structure was resolved and refined on the basis of powder X-ray diffraction data. The metal-borate framework is built up from ScO₆ octahedra connected to each other by sharing common edges, corners and faces of BO₃ units and LiO₄ groups. Coordination surrounding of B-O in this structure, [BO₃]³⁻ group, was confirmed by an infrared absorption spectrum of an Li₃Sc(BO₃)₂. According to the electronic structure calculated by first-principles calculations, an Li₃Sc(BO₃)₂ is an insulator with a wide indirect energy band gap of about 4.4 eV. Considering the facile synthesis, large band gap, and thermal stability and excellent Tb³⁺-doped photoluminescence characteristics of this compound in general, it may be a good candidate as host of phosphors deposited on chip of the light-emitting diodes for white-color conversion.     

Phase formation in the systems Ag2MoO4-MO-MoO3 (M=Ca, Sr, Ba, Pb, Cd, Ni, Co, Mn) and crystal structures of Ag2M2(MoO4)3 (M=Co, Mn)

Phase equilibria in the systems Ag₂MoO₄-MMoO₄ (M=Ca, Sr, Ba, Pb, Ni, Co, Mn) and subsolidus phase relations in the systems Ag₂MoO₄-MO-MoO₃ (M=Ca, Pb, Cd, Mn, Co, Ni) were investigated using XRD and thermal analysis. The systems Ag₂MoO₄-MMoO₄ (M=Ca, Sr, Ba, Pb, Ni) belong to the simple eutectic type whereas in the systems Ag₂MoO₄-MMoO₄ (M=Co, Mn) incongruently melting Ag₂M₂(MoO₄)₃ (M=Co, Mn) were formed. In the ternary oxide systems studied no other compounds were found. Low-temperature LT-Ag₂Mn₂(MoO₄)₃ reversibly converts into the high-temperature form of a similar structure at 450-500°C. The single crystals of Ag₂Co₂(MoO₄)₃ and LT-Ag₂Mn₂(MoO₄)₃ were grown and their structures determined (space group , Z=2; lattice parameters are a=6.989(1) Å, b=8.738(2) Å, c=10.295(2) Å, α=107.67(2)°, β=105.28(2)°, γ=103.87(2)° and a=7.093(1) Å, b=8.878(2) Å, c=10.415(2) Å, α=106.86(2)°, β=105.84(2)°, γ=103.77(2)°, respectively) and refined to R(F)=0.0313 and 0.0368, respectively. The both compounds are isotypical to Ag₂Zn₂(MoO₄)₃ and contain mixed frameworks of MoO₄ tetrahedra and pairs of M²⁺O₆ octahedra sharing common edges. The Ag⁺ ions are disordered and located in the voids forming infinite channels running along the a direction. The peculiarities of the silver disorder in the structures of Ag₂M₂(MoO₄)₃ (M=Zn, Mg, Co, Mn) are discussed as well as their relations with analogous sodium-containing compounds of the structural family of Na₂Mg₅(MoO₄)₆. The phase transitions in Ag₂M₂(MoO₄)₃ (M=Mg, Mn) of distortive or order-disorder type are suggested to have superionic character.     

Combinatorial topology of uranyl molybdate sheets: syntheses and crystal structures of (C6H14N2)3[(UO2)5(MoO4)8](H2O)4 and (C2H10N2)[(UO2)(MoO4)2]

Two new mixed organic-inorganic uranyl molybdates, (C₆H₁₄N₂)₃[(UO₂)₅(MoO₄)₈](H₂O)₄ (1) and (C₂H₁₀N₂)[(UO₂)(MoO₄)₂] (2), have been obtained by hydrothermal methods. The structure of 1 [triclinic, , Z=1, a=11.8557(9), b=11.8702(9), c=12.6746(9) Å, α=96.734(2)°, β=91.107(2)°, γ=110.193(2)°, V=1659.1(2) Å] has been solved by direct methods and refined on the basis of F² for all unique reflections to R1=0.058, which was calculated for the 5642 unique observed reflections (|F_o|?4σ_F). The structure contains topologically novel sheets of uranyl square bipyramids, uranyl pentagonal bipyramids, and MoO₄ tetrahedra, with composition [(UO₂)₅(MoO₄)₈]⁶⁻, that are parallel to (−101). H₂O groups and 1,4-diazabicyclo [2.2.2]-octane (DABCO) molecules are located in the interlayer, where they provide linkage of the sheets. The structure of 2 [triclinic, , Z=2, a=8.4004(4), b=11.2600(5), c=13.1239(6) Å, α=86.112(1)°, β=86.434(1)°, γ=76.544(1)°, V=1203.14(10) Å] has been solved by direct methods and refined on the basis of F² for all unique reflections to R1=0.043, which was calculated for 5491 unique observed reflections (|F_o|?4σ_F). The structure contains topologically novel sheets of uranyl pentagonal bipyramids and MoO₄ tetrahedra, with composition [(UO₂)(MoO₄)₂]²⁻, that are parallel to (110). Ethylenediamine molecules are located in the interlayer, where they provide linkage of the sheets. All known topologies of uranyl molybdate sheets of corner-sharing U and Mo polyhedra can be described by their nodal representations (representations as graphs in which U and Mo polyhedra are given as black and white vertices, respectively). Each topology can be derived from a simple black-and-white graph of six-connected black vertices and three-connected white vertices by deleting some of its segments and white vertices.     

Magnetic and vibrational properties and crystal structure of Sr9.2Co1.3(PO4)7 with disordered arrangements of some strontium, cobalt, and phosphate ions

Solid solutions of Sr_9+xCo_1.5−x(PO₄)₇ were found in the compositional range of 0.05?x?0.30. The structure of Sr_9.2Co_1.3(PO₄)₇ (x=0.2) was determined from single crystal X-ray diffraction (space group (No. 166); Z=3; and ; ; ; ) and refined to R₁=0.0343 and wR₂=0.0633 for 586 reflections with I>2σ(I). Sr_9.2Co_1.3(PO₄)₇ is structurally related to β-Ca₃(PO₄)₂ and Sr₃(PO₄)₂ and has disordered arrangements of some Sr²⁺, Co²⁺, and PO₄³⁻ ions. Sr²⁺ ions at a 9e site are statistically disordered among four positions near the center of symmetry. Co²⁺ and Sr²⁺ ions are split along the c-axis to occupy a 6c site that is 75% vacant. The P1O₄ tetrahedra are orientationally disordered. Sr²⁺ ions at an 8-fold coordinated 18h site, Co²⁺ ions at an octahedral 3a site, and the P2O₄ tetrahedra are ordered in the structure of Sr_9.2Co_1.3(PO₄)₇. Features of Raman spectra are discussed in relation to the crystallographic structure of Sr_9.2Co_1.3(PO₄)₇ and in comparison with Raman spectra of β-Ca₃(PO₄)₂-type and Sr₃(PO₄)₂-type compounds. Sr_9.2Co_1.3(PO₄)₇ is paramagnetic between 2 and 300 K with an effective magnetic moment of 4.98μ_B per Co²⁺ ion.     

Crystal structure and magnetic properties of Li,Cr-containing molybdates Li3Cr(MoO4)3, LiCr(MoO4)2 and Li1.8Cr1.2(MoO4)3

Single crystals of LiCr(MoO₄)₂, Li₃Cr(MoO₄)₃ and Li_1.8Cr_1.2(MoO₄)₃ were grown by a flux method during the phase study of the Li₂MoO₄-Cr₂(MoO₄)₃ system at 1023 K. LiCr(MoO₄)₂ and Li₃Cr(MoO₄)₃ single phases were synthesized by solid-state reactions. Li₃Cr(MoO₄)₃ adopts the same structure type as Li₃In(MoO₄)₃ despite the difference in ionic radii of Cr³⁺ and In³⁺ for octahedral coordination. Li₃Cr(MoO₄)₃ is paramagnetic down to 7 K and shows a weak ferromagnetic component below this temperature. LiCr(MoO₄)₂ is isostructural with LiAl(MoO₄)₂ and orders antiferromagnetically below 20 K. The magnetic structure of LiCr(MoO₄)₂ was determined from low-temperature neutron diffraction and is based on the propagation vektor . The ordered magnetic moments were refined to 2.3(1) μ_B per Cr-ion with an easy axis close to the [1 1 1¯] direction. A magnetic moment of 4.37(3) μ_B per Cr-ion was calculated from the Curie constant for the paramagnetic region.The crystal structures of the hitherto unknown Li_1.8Cr_1.2(MoO₄)₃ and LiCr(MoO₄)₂ are compared and reveal a high degree of similarity: In both structures MoO₄-tetrahedra are isolated from each other and connected with CrO₆ and LiO₅ via corners. In both modifications there are Cr₂O₁₀ fragments of edge-sharing CrO₆-octahedra.     

Hydrothermal synthesis, crystal structure, and magnetic properties of a novel organo-templated iron(III) borophosphate: (C3H12N2)Fe 6(H2O)4[B4P8O32(OH)8]

The organo-templated iron(III) borophosphate (C₃H₁₂N₂)Fe^III ₆(H₂O)₄[B₄P₈O₃₂(OH)₈] was prepared under mild hydrothermal conditions (at 443 K) and the crystal structure was determined from single crystal X-ray data at 295 K (monoclinic, P2₁/c (No. 14), a=5.014(2) Å, b=9.309(2) Å, c=20.923(7) Å, β=110.29(2)°, V=915.9(5) Å³, Z=2, R1=0.049, wR2=0.107 for all data, 2234 observed reflections with I>2σ(I)). The title compound contains a complex inorganic framework of borophosphate trimers [BP₂O₈(OH)₂]⁵⁻ together with FeO₄(OH)(H₂O)- and FeO₄(OH)₂-octahedra forming channels with ten-membered ring apertures in which the diaminopropane cations are located. The magnetization measurements confirm the Fe(III)-state and show an antiferromagnetic ordering at T_N≈14.0(1) K.     

Synthesis, crystal structure and NLO property of a nonmetal pentaborate [C6H13N2][B5O6(OH)4]

A nonmetal pentaborate [C₆H₁₃N₂][B₅O₆(OH)₄] (1) has been synthesized by 1,4-diazabicyclo[2.2.2] octane (DABCO) and boric acid, and characterized by single-crystal X-ray diffraction, FTIR, elemental analysis, and thermogravimetric analysis. Compound 1 crystallizes in the monoclinic system with space group Cc (no. 9), a=10.205(2) Å, b=14.143(3) Å, c=11.003(2) Å, β=113.97(3)°, V=1451.1(5) Å³, Z=4. The anionic units, [B₅O₆(OH)₄]⁻, are interlinked via hydrogen bonding to form a three-dimensional (3D) supramolecular network containing large channels, in which the protonated [C₆H₁₃N₂]⁺ cations are located. Second-harmonic generation (SHG) measurements on the powder samples reveal that 1 exhibits SHG efficiency approximately 0.9 times that of potassium dihydrogen phosphate (KDP).     

Synthesis, crystal structure, and nonlinear optical properties of Bi2Cu5B4O14

Bi₂Cu₅B₄O₁₄ crystallizes in the noncentrosymmetric triclinic space group P1 (No. 1) with cell parameters a=10.1381(11) Å, b=9.3917(11) Å, c=3.4566(4) Å, α=105.570(2)°, β=92.275(2)°, γ=107.783(2)°, Z=1 and R₁=0.0401 and wR₂=0.0980. It is a layered structure that is built up from sheets of rectangular CuO₄ and trigonal BO₃ groups. The sheets are connected by infinite chains of edge shared BiO₆ polyhedra that intersect the bc plane at an angle slightly greater than 90°. The second-harmonic generation efficiency of Bi₂Cu₅B₄O₁₄, using 1064 nm radiation, is about one half times that of KH₂PO₄.     

Synthesis, crystal structure and vibrational spectra characterization of MLa(PO3)4 (M=Na, Ag)

The single crystals of lanthanum metaphosphate MLa(PO₃)₄ (M=Na, Ag) have been synthesized and studied by a combination of X-ray crystal diffraction and vibrational spectroscopy. The sodium and silver compounds crystallize in the same monoclinic P2₁/n space group ( factor group) with the following respective unit cell dimensions: a=7.255(2), b=13.186(3), , β=90.40(2)°, , Z=4 and a=7.300(5), b=13.211(9), , β=90.47(4)°, , Z=4. This three-dimensional framework is built of twisted zig-zag chains running along a direction and made up of PO₄ tetrahedra sharing two corners, connected to the LaO₈ and NaO₇ or AgO₇ polyhedra by common oxygen atoms to the chains. The infrared and Raman vibrational spectra have been investigated. A group factor analysis leads to the determination of internal modes of (PO₃)⁻ anion in the phosphate chain.     

Syntheses, crystal structures and spectroscopic properties of KEu[AsS4], K3Dy[AsS4]2 and Rb4Nd0.67[AsS4]2

Three rare earth compounds, KEu[AsS₄] (1), K₃Dy[AsS₄]₂ (2), and Rb₄Nd_0.67[AsS₄]₂ (3) have been synthesized employing the molten flux method. The reactions of A₂S₃ (A = K, Rb), Ln (Ln = Eu, Dy, Nd), As₂S₃, S were accomplished at 600 °C for 96 h in evacuated fused silica ampoules. Crystal data for these compounds are: 1, monoclinic, space group P2₁/m (no. 11), a = 6.7276(7) Å, b = 6.7190(5) Å, c = 8.6947(9) Å, β = 107.287(12)°, Z = 2; 2, monoclinic, space group C2/c (no. 15), a = 10.3381(7) Å, b = 18.7439(12) Å, c = 8.8185(6) Å, β = 117.060(7)°, Z = 4; 3, orthorhombic, space group Ibam (no. 72), a = 18.7333(15) Å, b = 9.1461(5) Å, c = 10.2060(6) Å, Z = 4. 1 is a two-dimensional structure with ²_∞[Eu(AsS₄)]⁻ layers separated by potassium cations. Within each layer, distorted bicapped trigonal [EuS₈] prisms are linked through distorted [AsS₄]³⁻ tetrahedra. Each Eu²⁺ cation is coordinated by two [AsS₄]³⁻ units by edge-sharing and bonded to further two [AsS₄]³⁻ units by corner-sharing. Compound 2 contains a one-dimensional structure with ¹_∞[Dy(AsS₄)₂]³⁻ chains separated by potassium cations. Within each chain, distorted bicapped trigonal prisms of [DyS₈] are linked by slightly distorted [AsS₄]³⁻ tetrahedra. Each Dy³⁺ ion is surrounded by four [AsS₄]³⁻ moieties in an edge-sharing fashion. For compound 3 also a one-dimensional structure with ¹_∞[Nd₀.₆₇(AsS₄)₂]⁴⁻ chains is observed. But the Nd position is only partially occupied and overall every third Nd atom is missing along the chain. This cuts the infinite chains into short dimers containing two bridging [As₄]³⁻ units and four terminal [AsS₄]³⁻ groups. 1 is characterized with UV/vis diffuse reflectance spectroscopy, IR, and Raman spectra.     

The crystal structure, vibrational and luminescence properties of the nanocrystalline KEu(WO4)2 and KGd(WO4)2:Eu obtained by the Pechini method

The luminescent nanocrystalline KEu(WO₄)₂ and KGd_0.98Eu_0.02(WO₄)₂ have been prepared by the Pechini method. X-ray diffraction, infrared and Raman spectroscopy as well as optical spectroscopy were used to characterise the obtained materials. The crystal structure of KEu(WO₄)₂ was refined in I2/c space group indicating the isostructurality to KGd(WO₄)₂. The size of the crystalline grains depended on the annealing temperature, increasing with the increase of the temperature. The average size of crystallites of both crystals formed at 540 °C was about 50 nm. Vibrational spectra showed noticeable changes as a function of size due to, among others, phonon confinement effect. Luminescence studies did not reveal significant changes for the nanocrystallites with the lowest grain size in comparison with the bulk material. The differences observed in luminescence spectra in form of slight inhomogeneous broadening of the spectral lines and increase of the hypersensitive I_0-2/I_0-1 ratio point to very low symmetry of Eu³⁺ ions and change of the polarisation of the local vicinities of Eu³⁺. X-ray diffraction, vibrational and optical studies showed that the structure of the synthesised nanocrystalline KEu(WO₄)₂ and KGd(WO₄)₂:Eu is nearly the same as that found for the bulk material. The size-driven phase transitions were established for both compounds.     

Synthesis and structure of a novel complex [LCo(OH)2(HCO3)CoL]2[(NC)5Cr(CN)Cr(CN)2].4H2O

A novel complex containing a (μ-bicarbonato)-bis(μ-hydroxo)dicobalt(II) cation and a (μ-cyano)dichromium(III) anion has been obtained and characterized by single crystal X-ray diffraction. The cations have a confacial bioctahedral structure and the anion contains an octahedral Cr(CN)₆³⁻ unit bridging to the second Cr which has trigomal planar geometry.     

Synthesis, crystal structure, spectrum properties, and electronic structure of a novel non-centrosymmetric borate, BiCd3(AlO)3(BO3)4

A novel non-centrosymmetric borate, BiCd₃(AlO)₃(BO₃)₄, has been prepared by solid state reaction methods below 750 °C. Single-crystal XRD analysis showed that it crystallizes in the hexagonal group P6₃ with a=10.3919(15) Å, c=5.7215(11) Å, Z=2. In its structure, AlO₆ octahedra share edges to form 1D chains that are bridged by BO₃ groups through sharing O atoms to form the 3D framework. The 3D framework affords two kinds of channels that are occupied by Bi³⁺/Cd²⁺ atoms only or by Bi³⁺/Cd²⁺ atoms together with BO₃ groups. The IR spectrum further confirmed the presence of BO₃ groups. Second-harmonic-generation measurements displayed a response of about 0.5×KDP (KH₂PO₄). UV-vis diffuse reflectance spectrum showed a band gap of about 3.19 eV. Solid-state fluorescence spectrum exhibited the maximum emission peak at around 390.6 nm. Band structure calculations indicated that it is an indirect semiconductor.