Materials Data on CaCu2O3 by Materials Project

Abstract

CaCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ca–O bond distances ranging from 2.25–2.54 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Cu2+ atoms to form distorted OCa2Cu3 trigonal bipyramids that share corners with three equivalent OCa2Cu2 tetrahedra, corners with six equivalent OCa2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu2 tetrahedra, and edges with three equivalent OCa2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent OCa2Cu2 tetrahedra, corners with six equivalent OCa2Cu3 trigonal bipyramids, and edges with four equivalent OCa2Cu3 trigonal bipyramids.