Materials Data on Li2Mg by Materials Project

Abstract

MgLi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi9Mg3 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.07 Å. All Li–Mg bond lengths are 3.07 Å. In the second Li site, Li is bonded to six equivalent Li and six equivalent Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with eighteen equivalent MgLi9Mg3 cuboctahedra, edges with eighteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. All Li–Mg bond lengths are 3.07 Å. Mg is bonded to nine Li and three equivalent Mg atoms to form MgLi9Mg3 cuboctahedra that share corners with nine equivalent LiLi6Mg6 cuboctahedra, corners with nine equivalent MgLi9Mg3 cuboctahedra, edges with six equivalent MgLi9Mg3 cuboctahedra, edges with twelve equivalent LiLi8Mg4 cuboctahedra, faces with five equivalent MgLi9Mg3 cuboctahedra, and faces with fifteen LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å.