Materials Data on LiMg by Materials Project

Abstract

LiMg crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three 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 MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with seven MgLi6Mg6 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. There are three shorter (3.07 Å) and six longer (3.15 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.09 Å. In the second Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with six equivalent MgLi3Mg9 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with eight MgLi6Mg6 cuboctahedra, and faces with twelve LiLi9Mg3 cuboctahedra. All Li–Li bond lengths are 3.15 Å. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to six equivalent Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve MgLi6Mg6 cuboctahedra, faces with seven LiLi9Mg3 cuboctahedra, and faces with thirteen MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.15 Å. There are three shorter (3.05 Å) and three longer (3.09 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with seven MgLi6Mg6 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. 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 MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent LiLi9Mg3 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with eight LiLi9Mg3 cuboctahedra, and faces with twelve MgLi3Mg9 cuboctahedra. There are three shorter (3.12 Å) and six longer (3.15 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with seven LiLi9Mg3 cuboctahedra, and faces with thirteen MgLi6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å.