Materials Data on V5BiO10 by Materials Project

Abstract

V5BiO10 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ 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 47–53°. There are a spread of V–O bond distances ranging from 1.82–2.07 Å. In the second V+3.40+ site, V+3.40+ 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 47–51°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the third V+3.40+ site, V+3.40+ 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 51–53°. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.47 Å. In the second Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.40+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms.