Materials Data on VO2 by Materials Project

Abstract

VO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO4 tetrahedra and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.18 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 1.92–2.03 Å. In the third 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 1.81–2.02 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one VO4 tetrahedra and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.20 Å. In the fifth 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 1.93–2.02 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO4 tetrahedra and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.18 Å. In the seventh 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 1.90–2.03 Å. In the eighth 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 1.92–2.03 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.22 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. In the twelfth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of V–O bond distances ranging from 1.73–1.86 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.