Materials Data on Cu4Au by Materials Project

Abstract

AuCu4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Au is bonded to six equivalent Au and six equivalent Cu atoms to form distorted AuCu6Au6 cuboctahedra that share corners with six equivalent AuCu6Au6 cuboctahedra, corners with six CuCu12 cuboctahedra, edges with six equivalent AuCu6Au6 cuboctahedra, edges with eighteen CuCu9Au3 cuboctahedra, faces with six equivalent AuCu6Au6 cuboctahedra, and faces with twelve equivalent CuCu9Au3 cuboctahedra. All Au–Au bond lengths are 2.71 Å. All Au–Cu bond lengths are 2.77 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Au and nine Cu atoms to form distorted CuCu9Au3 cuboctahedra that share corners with twelve CuCu9Au3 cuboctahedra, edges with six equivalent AuCu6Au6 cuboctahedra, edges with eighteen CuCu9Au3 cuboctahedra, faces with six equivalent AuCu6Au6 cuboctahedra, and faces with twelve CuCu9Au3 cuboctahedra. There are three shorter (2.53 Å) and six longer (2.71 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are three shorter (2.52 Å) and six longer (2.71 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are three shorter (2.53 Å) and six longer (2.71 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are three shorter (2.53 Å) and six longer (2.71 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å.