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 six O2- atoms to form distorted VO6 pentagonal pyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent VO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.95–2.17 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 1.95–2.33 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of V–O bond distances ranging from 1.84–2.01 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 pentagonal pyramid, corners with four equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one VO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to four V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the fifth O2- site, O2- is bonded to four V+3.50+ atoms to form distorted edge-sharing OV4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one O2- atom. The O–O bond length is 1.51 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.50+ and one O2- atom.