Materials Data on WO2 by Materials Project

Abstract

WO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of W–O bond distances ranging from 1.98–2.22 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of W–O bond distances ranging from 2.04–2.17 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of W–O bond distances ranging from 1.97–2.21 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of W–O bond distances ranging from 2.04–2.13 Å. In the fifth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. In the sixth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of W–O bond distances ranging from 2.02–2.19 Å. In the seventh W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of W–O bond distances ranging from 2.00–2.11 Å. In the eighth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of W–O bond distances ranging from 2.05–2.17 Å. In the ninth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of W–O bond distances ranging from 2.03–2.13 Å. In the tenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the eleventh W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of W–O bond distances ranging from 2.03–2.12 Å. In the twelfth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of W–O bond distances ranging from 1.98–2.21 Å. In the thirteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 1.98–2.21 Å. In the fourteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. In the fifteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the sixteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of W–O bond distances ranging from 2.09–2.22 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three W4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal pyramidal geometry to four W4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three W4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the ninth O2- site, O2- is bonded in a T-shaped geometry to three W4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a trigonal pyramidal geometry to four W4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms.