Materials Data on V3O5 by Materials Project

Abstract

V3O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.77–2.19 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of V–O bond distances ranging from 1.94–2.16 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the fourth V+3.33+ site, V+3.33+ 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 41–58°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids.