Materials Data on Cu2O3 by Materials Project

Abstract

Cu2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.87 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three equivalent Cu3+ atoms.