Materials Data on VO2 by Materials Project

Abstract

VO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.84–2.28 Å. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.30 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the ninth O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.