Materials Data on VCoO3 by Materials Project

Abstract

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.