Materials Data on CdCu2O3 by Materials Project

Abstract

Cu2CdO3 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 1.91–2.01 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent Cd2+ atoms to form OCd2Cu2 tetrahedra that share corners with six equivalent OCd2Cu3 square pyramids, corners with two equivalent OCd2Cu2 tetrahedra, and edges with four equivalent OCd2Cu3 square pyramids. In the second O2- site, O2- is bonded to three equivalent Cu2+ and two equivalent Cd2+ atoms to form distorted OCd2Cu3 square pyramids that share corners with six equivalent OCd2Cu3 square pyramids, corners with three equivalent OCd2Cu2 tetrahedra, edges with three equivalent OCd2Cu3 square pyramids, and edges with two equivalent OCd2Cu2 tetrahedra.