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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
VCd2BiO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Cd–O bond distances ranging from 2.30–2.43 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OCd2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two equivalent Cd2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cd2+ atoms.