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Title: Syntheses and crystal structures of four new d0 transition metal tellurites

Journal Article · · Journal of Solid State Chemistry
ORCiD logo [1]; ORCiD logo [1];  [2];  [2];  [3]; ORCiD logo [1]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [5];  [5]
  1. Univ. of Alabama, Huntsville, AL (United States)
  2. Kunming University (China)
  3. Univ. of Alabama, Huntsville, AL (United States); James Clemens High School, Madison, AL (United States)
  4. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
  5. Univ. of South Carolina, Columbia, SC (United States)
+ Show Author Affiliations

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. Furthermore, powder X-ray diffraction, element analysis, and thermogravimetric analysis were conducted for compound 4.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
2483401
Journal Information:
Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Vol. 343; ISSN 0022-4596
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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