Materials Data on V2Cu2O7 by Materials Project

Abstract

Cu2V2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.88 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms.