Materials Data on LiMg by Materials Project

Abstract

LiMg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Li and six equivalent Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with twelve LiLi6Mg6 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, edges with twelve equivalent MgLi6Mg6 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with twelve equivalent MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.13 Å. All Li–Mg bond lengths are 3.07 Å. In the second Li site, Li is bonded to six equivalent Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with five equivalent MgLi6Mg10 cuboctahedra, corners with twelve LiLi6Mg6 cuboctahedra, edges with ten MgLi6Mg6 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fifteen MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.13 Å. All Li–Mg bond lengths are 3.07 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 five equivalent MgLi6Mg10 cuboctahedra, corners with twelve LiLi6Mg6 cuboctahedra, edges with ten MgLi6Mg6 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fifteen MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.13 Å. All Li–Mg bond lengths are 3.07 Å. There are two 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 twelve MgLi6Mg6 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, edges with twelve MgLi6Mg6 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with twelve LiLi6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to six Li and ten equivalent Mg atoms to form distorted MgLi6Mg10 cuboctahedra that share corners with ten LiLi6Mg6 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with eight LiLi6Mg6 cuboctahedra, edges with sixteen MgLi6Mg6 cuboctahedra, faces with sixteen equivalent MgLi6Mg10 cuboctahedra, and faces with eighteen LiLi6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–6.26 Å.