Materials Data on CsCu3GeSe4 by Materials Project

Abstract

CsCu3GeSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.20 Å. Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.65 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.33 Å. Se2- is bonded to one Cs1+, three equivalent Cu1+, and one Ge4+ atom to form a mixture of corner and edge-sharing SeCsCu3Ge trigonal bipyramids.