Materials Data on LiMg by Materials Project

Abstract

LiMg crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to five Li and seven Mg atoms to form distorted LiLi5Mg7 cuboctahedra that share corners with six equivalent MgLi8Mg4 cuboctahedra, corners with twelve equivalent LiLi5Mg7 cuboctahedra, edges with eight equivalent MgLi7Mg5 cuboctahedra, edges with ten LiLi5Mg7 cuboctahedra, faces with eight LiLi5Mg7 cuboctahedra, and faces with twelve MgLi8Mg4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.13 Å. There are a spread of Li–Mg bond distances ranging from 3.05–3.12 Å. In the second Li site, Li is bonded to four equivalent Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve equivalent MgLi7Mg5 cuboctahedra, edges with four equivalent MgLi8Mg4 cuboctahedra, edges with fourteen LiLi5Mg7 cuboctahedra, faces with eight equivalent LiLi5Mg7 cuboctahedra, and faces with twelve MgLi8Mg4 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.06–3.12 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Li and four equivalent Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent MgLi8Mg4 cuboctahedra, corners with twelve equivalent LiLi5Mg7 cuboctahedra, edges with four equivalent LiLi4Mg8 cuboctahedra, edges with fourteen MgLi8Mg4 cuboctahedra, faces with eight equivalent MgLi7Mg5 cuboctahedra, and faces with twelve LiLi5Mg7 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. In the second Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve equivalent MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with eight MgLi8Mg4 cuboctahedra, and faces with twelve LiLi5Mg7 cuboctahedra. There are one shorter (3.03 Å) and two longer (3.12 Å) Mg–Mg bond lengths.