Materials Data on V2Co3O8 by Materials Project

Abstract

Co3V2O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.74–1.82 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent CoO6 octahedra. There are two shorter (2.07 Å) and four longer (2.13 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Co2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms.