Materials Data on ZnCu2O3 by Materials Project

Abstract

Cu2ZnO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Cu2+ and two equivalent Zn2+ atoms.