Materials Data on VO2 by Materials Project

Abstract

VO2 is trigonal omega-like structured and crystallizes in the monoclinic Cc 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 edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.