Materials Data on Cu3Ge by Materials Project

Abstract

Cu3Ge is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with twelve equivalent GeCu6Ge6 cuboctahedra, edges with eighteen CuCu12 cuboctahedra, faces with two equivalent GeCu6Ge6 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.73 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Ge atoms to form CuCu9Ge3 cuboctahedra that share corners with eighteen equivalent CuCu9Ge3 cuboctahedra, edges with six equivalent GeCu6Ge6 cuboctahedra, edges with twelve CuCu12 cuboctahedra, faces with six equivalent GeCu6Ge6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.73 Å. All Cu–Ge bond lengths are 2.65 Å. Ge is bonded to six equivalent Cu and six equivalent Ge atoms to form GeCu6Ge6 cuboctahedra that share corners with six equivalent GeCu6Ge6 cuboctahedra, corners with twelve equivalent CuCu12 cuboctahedra, edges with six equivalent GeCu6Ge6 cuboctahedra, edges with twelve equivalent CuCu9Ge3 cuboctahedra, faces with six equivalent GeCu6Ge6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Ge–Ge bond lengths are 2.73 Å.