Materials Data on VO2 by Materials Project

Abstract

VO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma 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 a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms.