Materials Data on Li2ZnCu3 by Materials Project

Abstract

Li2Cu3Zn is Cubic 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 Zn atoms. There are six shorter (2.90 Å) and three longer (2.92 Å) Li–Cu bond lengths. All Li–Zn bond lengths are 2.90 Å. Cu is bonded to six equivalent Li, four equivalent Cu, and two equivalent Zn atoms to form CuLi6Zn2Cu4 cuboctahedra that share corners with four equivalent ZnLi6Cu6 cuboctahedra, corners with fourteen equivalent CuLi6Zn2Cu4 cuboctahedra, edges with six equivalent CuLi6Zn2Cu4 cuboctahedra, faces with six equivalent ZnLi6Cu6 cuboctahedra, and faces with twelve equivalent CuLi6Zn2Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å. Both Cu–Zn bond lengths are 2.49 Å. Zn is bonded to six equivalent Li and six equivalent Cu atoms to form ZnLi6Cu6 cuboctahedra that share corners with six equivalent ZnLi6Cu6 cuboctahedra, corners with twelve equivalent CuLi6Zn2Cu4 cuboctahedra, edges with six equivalent ZnLi6Cu6 cuboctahedra, and faces with eighteen equivalent CuLi6Zn2Cu4 cuboctahedra.