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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VCoO3 by Materials Project

CoVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent CoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.89 Å. Co2+ is bonded to twelve equivalent O2- atoms to form CoO12 cuboctahedra that share corners with twelve equivalent CoO12 cuboctahedra, faces with six equivalent CoO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Co–O bond lengths are 2.67 Å. O2- is bonded in a distorted linear geometry to two equivalent V4+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCoO3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCoO3 by Materials Project

CoVO3 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 CoO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of V–O bond distances ranging from 1.84–2.12 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Co–O bond distances ranging from 2.02–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent V4+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V4+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V4+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗