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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
CdV3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.99 Å. In the second V4+ site, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.03 Å. Cd2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three V4+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ and one Cd2+ atom.