Materials Data on LiMg by Materials Project

Abstract

LiMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi3Mg9 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with seven MgMg12 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. There are three shorter (3.10 Å) and six longer (3.16 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.08 Å. In the second Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent LiLi12 cuboctahedra, corners with twelve equivalent MgLi3Mg9 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, faces with two equivalent MgLi3Mg9 cuboctahedra, and faces with eighteen LiLi9Mg3 cuboctahedra. All Li–Li bond lengths are 3.16 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent LiLi9Mg3 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.16 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent LiLi12 cuboctahedra, corners with twelve equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiLi9Mg3 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with seven LiLi9Mg3 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å.