Materials Data on V2Cu3O8 by Materials Project

Abstract

Cu3V2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.95 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu2+ atom.