Abstract
Four new d0 transition metal tellurites, namely InVTeO6 (1), β-InVTe2O8 (2), FeVTe2O8 (3), and Fe2MoTe2O10 (4), were synthesized under hydrothermal conditions, and their crystal structures were determined using single-crystal X-ray diffraction. Compound 1 crystallizes in the noncentrosymmetric space group P212121 (No. 19), with unit cell parameters of a = 5.0759(2) Å, b = 8.5030(3) Å, c = 11.6376(5) Å, V = 502.28(3) Å3, and Z = 4, while the other three compounds crystallize in centrosymmetric structures, with space group Cmca and unit cell parameters of a = 7.0633(7) Å, b = 8.962(1) Å, c = 20.162(2) Å, V = 1276.3(2) Å3, and Z = 8 for compound 2, space group P21/n and unit cell parameters of a = 7.8901(2) Å, b = 4.9617(1) Å, c = 16.4290(3) Å, β = 93.6198(8)°, V = 641.88(2) Å3, and Z = 4 for compound 3, and space group Pnma and unit cell parameters of a = 8.7878(2) Å, b = 6.1327(2) Å, c = 15.2423(4) Å, V = 821.45(4) Å3, and Z = 4 for compound 4. Compound 3 adopts a two-dimensional (2D) sheet structure composed of FeO6 octahedra, VO4 tetrahedra, and TeO4 polyhedra. The other three compounds exhibit three-dimensional (3D) framework structures: Compound 1 is built from InO6 octahedra, VO4 tetrahedra, TeO4 polyhedra; Compound 2 consists of InO6 octahedra, VO5 square pyramids, and TeO3 polyhedra; and Compound 4 is composed of FeO6 octahedra, MoO6 octahedra, and TeO3 polyhedra. The band structures, density of states, and electron localization functions of all four compounds were calculated. The vibrational spectra were examined for compounds 1, 2, and 4. Additionally, powder X-ray diffraction, element analysis, and thermogravimetric analysis were conducted for compound 4.
