Materials Data on V4O7 by Materials Project

Abstract

V4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.81–2.12 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.76–2.40 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of V–O bond distances ranging from 1.83–2.15 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.91–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the sixth O2- site, O2- is bonded to four V+3.50+ atoms to form distorted edge-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three V+3.50+ atoms.