Materials Data on CsIn(Cu3O4)2 by Materials Project

Abstract

CsIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cu2+ atoms to form CsCu12 cuboctahedra that share corners with twelve equivalent CsCu12 cuboctahedra and edges with twenty-four equivalent OInCu3 tetrahedra. All Cs–Cu bond lengths are 3.32 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent Cs1+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.32 Å. O2- is bonded to three equivalent Cu2+ and one In3+ atom to form distorted OInCu3 tetrahedra that share corners with ten equivalent OInCu3 tetrahedra, edges with three equivalent CsCu12 cuboctahedra, and edges with three equivalent OInCu3 tetrahedra.