Materials Data on LiMg2 by Materials Project

Abstract

LiMg2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to three equivalent Li and nine Mg atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with six equivalent LiLi3Mg9 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with four equivalent LiLi3Mg9 cuboctahedra, edges with fourteen MgLi5Mg7 cuboctahedra, faces with six equivalent LiLi3Mg9 cuboctahedra, and faces with fourteen MgLi5Mg7 cuboctahedra. There are one shorter (3.11 Å) and two longer (3.20 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.08–3.12 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five equivalent Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent LiLi3Mg9 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with five equivalent LiLi3Mg9 cuboctahedra, edges with thirteen MgLi5Mg7 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent LiLi3Mg9 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with nine equivalent LiLi3Mg9 cuboctahedra, edges with nine MgLi5Mg7 cuboctahedra, faces with six equivalent LiLi3Mg9 cuboctahedra, and faces with fourteen MgLi5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.20 Å.