Materials Data on LiCu3 by Materials Project

Abstract

LiCu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Cu atoms to form LiCu12 cuboctahedra that share corners with four equivalent LiCu12 cuboctahedra, edges with eight equivalent LiCu12 cuboctahedra, edges with sixteen equivalent CuLi4Cu8 cuboctahedra, faces with four equivalent LiCu12 cuboctahedra, and faces with eight equivalent CuLi4Cu8 cuboctahedra. There are four shorter (2.53 Å) and eight longer (2.57 Å) Li–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Li and eight Cu atoms to form distorted CuLi4Cu8 cuboctahedra that share corners with twelve equivalent CuLi4Cu8 cuboctahedra, edges with eight equivalent LiCu12 cuboctahedra, edges with eight equivalent CuLi4Cu8 cuboctahedra, faces with four equivalent LiCu12 cuboctahedra, and faces with ten equivalent CuLi4Cu8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.57 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Cu atoms.