Materials Data on VO2 by Materials Project

Abstract

VO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) V–O bond lengths. In the second V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.82 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.