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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
NiVO3 is Ilmenite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of V–O bond distances ranging from 1.84–2.12 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V4+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded to two equivalent V4+ and two equivalent Ni2+ atoms to form distorted edge-sharing OV2Ni2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V4+ and two equivalent Ni2+ atoms.