Materials Data on V2Cu2O7 by Materials Project

Abstract

Cu2V2O7 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with five equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom.