Materials Data on Li2GaCu3 by Materials Project

Abstract

Li2Cu3Ga is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Ga atoms. There are three shorter (2.84 Å) and six longer (2.88 Å) Li–Cu bond lengths. All Li–Ga bond lengths are 2.89 Å. Cu is bonded to six equivalent Li, four equivalent Cu, and two equivalent Ga atoms to form CuLi6Ga2Cu4 cuboctahedra that share corners with four equivalent GaLi6Cu6 cuboctahedra, corners with fourteen equivalent CuLi6Ga2Cu4 cuboctahedra, edges with six equivalent CuLi6Ga2Cu4 cuboctahedra, faces with six equivalent GaLi6Cu6 cuboctahedra, and faces with twelve equivalent CuLi6Ga2Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å. Both Cu–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Li and six equivalent Cu atoms to form GaLi6Cu6 cuboctahedra that share corners with six equivalent GaLi6Cu6 cuboctahedra, corners with twelve equivalent CuLi6Ga2Cu4 cuboctahedra, edges with six equivalent GaLi6Cu6 cuboctahedra, and faces with eighteen equivalent CuLi6Ga2Cu4 cuboctahedra.