Materials Data on V7O13 by Materials Project

Abstract

V7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent V+3.71+ sites. In the first V+3.71+ site, V+3.71+ 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 44–53°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the second V+3.71+ site, V+3.71+ 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 46–55°. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. In the third V+3.71+ site, V+3.71+ 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 48–53°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the fourth V+3.71+ site, V+3.71+ 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 46–54°. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. In the fifth V+3.71+ site, V+3.71+ 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 41–54°. There are a spread of V–O bond distances ranging from 1.88–2.13 Å. In the sixth V+3.71+ site, V+3.71+ 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 39–51°. There are a spread of V–O bond distances ranging from 1.92–2.03 Å. In the seventh V+3.71+ site, V+3.71+ 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 41–61°. There are a spread of V–O bond distances ranging from 1.77–2.18 Å. In the eighth V+3.71+ site, V+3.71+ 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 39–61°. There are a spread of V–O bond distances ranging from 1.79–2.16 Å. In the ninth V+3.71+ site, V+3.71+ 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 46–61°. There are a spread of V–O bond distances ranging from 1.95–2.11 Å. In the tenth V+3.71+ site, V+3.71+ 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 43–61°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. In the eleventh V+3.71+ site, V+3.71+ 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 43–57°. There are a spread of V–O bond distances ranging from 1.75–2.13 Å. In the twelfth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–O bond distances ranging from 1.90–2.12 Å. In the thirteenth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of V–O bond distances ranging from 1.75–2.18 Å. In the fourteenth V+3.71+ site, V+3.71+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.79–2.19 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the fifteenth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the nineteenth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to four V+3.71+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the twenty-sixth O2- site, O2- is bonded to four V+3.71+ atoms to form distorted edge-sharing OV4 trigonal pyramids.