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 four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.78–1.83 Å. In the second V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing VO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.94 Å) V–O bond length. In the third V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.78–1.96 Å. In the fourth V+3.50+ site, V+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.89 Å) V–O bond length. 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 bent 150 degrees geometry to two V+3.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two equivalent V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms.