Materials Data on Cu3Ge by Materials Project

Abstract

Cu3Ge is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with eight equivalent GeCu12 cuboctahedra, corners with ten CuCu8Ge4 cuboctahedra, edges with eighteen CuCu8Ge4 cuboctahedra, faces with six equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.65 Å. There are two shorter (2.63 Å) and two longer (2.66 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.67 Å. There are three shorter (2.60 Å) and one longer (2.67 Å) Cu–Ge bond lengths. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with two equivalent GeCu12 cuboctahedra, corners with sixteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve equivalent CuCu8Ge4 cuboctahedra, faces with six equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Ge4 cuboctahedra.