Materials Data on CuGePSe by Materials Project

Abstract

CuGePSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to one P3- and three equivalent Se2- atoms to form CuPSe3 tetrahedra that share corners with six equivalent CuPSe3 tetrahedra and corners with six equivalent GeP3Se tetrahedra. The Cu–P bond length is 2.24 Å. All Cu–Se bond lengths are 2.39 Å. Ge4+ is bonded to three equivalent P3- and one Se2- atom to form GeP3Se tetrahedra that share corners with six equivalent CuPSe3 tetrahedra and corners with six equivalent GeP3Se tetrahedra. All Ge–P bond lengths are 2.45 Å. The Ge–Se bond length is 2.39 Å. P3- is bonded to one Cu1+ and three equivalent Ge4+ atoms to form PCuGe3 tetrahedra that share corners with six equivalent PCuGe3 tetrahedra and corners with six equivalent SeCu3Ge tetrahedra. Se2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form SeCu3Ge tetrahedra that share corners with six equivalent PCuGe3 tetrahedra and corners with six equivalent SeCu3Ge tetrahedra.