Materials Data on GaCu4 by Materials Project

Abstract

Cu4Ga is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Ga atoms to form CuGa3Cu9 cuboctahedra that share corners with twelve CuGa3Cu9 cuboctahedra, edges with six equivalent GaGa6Cu6 cuboctahedra, edges with eighteen CuGa3Cu9 cuboctahedra, faces with six equivalent GaGa6Cu6 cuboctahedra, and faces with twelve CuGa3Cu9 cuboctahedra. There are three shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. All Cu–Ga bond lengths are 2.62 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuGa3Cu9 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuGa3Cu9 cuboctahedra, and faces with eighteen CuGa3Cu9 cuboctahedra. There are three shorter (2.56 Å) and six longer (2.65 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 GaGa6Cu6 cuboctahedra, corners with nine CuGa3Cu9 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuGa3Cu9 cuboctahedra, and faces with eighteen CuGa3Cu9 cuboctahedra. There are three shorter (2.56 Å) and six longer (2.65 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 GaGa6Cu6 cuboctahedra, corners with nine CuCu12 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuCu12 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuGa3Cu9 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuGa3Cu9 cuboctahedra, and faces with eighteen CuGa3Cu9 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. Ga is bonded to six equivalent Cu and six equivalent Ga atoms to form GaGa6Cu6 cuboctahedra that share corners with six CuCu12 cuboctahedra, corners with six equivalent GaGa6Cu6 cuboctahedra, edges with six equivalent GaGa6Cu6 cuboctahedra, edges with eighteen CuGa3Cu9 cuboctahedra, faces with six equivalent GaGa6Cu6 cuboctahedra, and faces with twelve equivalent CuGa3Cu9 cuboctahedra. All Ga–Ga bond lengths are 2.65 Å.