Materials Data on GaCu3 by Materials Project

Abstract

Cu3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent Ga atoms to form CuGa4Cu8 cuboctahedra that share corners with four equivalent GaCu12 cuboctahedra, corners with fourteen equivalent CuGa4Cu8 cuboctahedra, edges with six equivalent GaCu12 cuboctahedra, edges with twelve CuGa4Cu8 cuboctahedra, faces with four equivalent GaCu12 cuboctahedra, and faces with sixteen CuGa4Cu8 cuboctahedra. There are six shorter (2.59 Å) and two longer (2.63 Å) Cu–Cu bond lengths. There are two shorter (2.60 Å) and two longer (2.61 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ga atoms to form CuGa4Cu8 cuboctahedra that share corners with four equivalent GaCu12 cuboctahedra, corners with fourteen CuGa4Cu8 cuboctahedra, edges with six equivalent GaCu12 cuboctahedra, edges with twelve equivalent CuGa4Cu8 cuboctahedra, faces with four equivalent GaCu12 cuboctahedra, and faces with sixteen CuGa4Cu8 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.61 Å) Cu–Ga bond lengths. Ga is bonded to twelve Cu atoms to form GaCu12 cuboctahedra that share corners with six equivalent GaCu12 cuboctahedra, corners with twelve CuGa4Cu8 cuboctahedra, edges with eighteen CuGa4Cu8 cuboctahedra, faces with eight equivalent GaCu12 cuboctahedra, and faces with twelve CuGa4Cu8 cuboctahedra.