Materials Data on LiMg by Materials Project

Abstract

LiMg crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li is bonded to nine equivalent Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent MgLi3Mg9 cuboctahedra, edges with twelve equivalent LiLi9Mg3 cuboctahedra, faces with eight equivalent MgLi3Mg9 cuboctahedra, and faces with twelve equivalent LiLi9Mg3 cuboctahedra. There are three shorter (3.11 Å) and six longer (3.14 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.10 Å. Mg is bonded to three equivalent Li and nine equivalent Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent LiLi9Mg3 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, faces with eight equivalent LiLi9Mg3 cuboctahedra, and faces with twelve equivalent MgLi3Mg9 cuboctahedra. There are six shorter (3.14 Å) and three longer (3.18 Å) Mg–Mg bond lengths.