Materials Data on LiMg by Materials Project

Abstract

LiMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with seven LiLi4Mg8 cuboctahedra, edges with eleven MgLi4Mg8 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.08–3.12 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with seven MgLi6Mg6 cuboctahedra, edges with eleven LiLi8Mg4 cuboctahedra, faces with eight LiLi8Mg4 cuboctahedra, and faces with twelve MgLi6Mg6 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. All Li–Mg bond lengths are 3.11 Å. In the third Li site, Li is bonded to six Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with six MgLi4Mg8 cuboctahedra, edges with twelve LiLi4Mg8 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. There are a spread of Li–Mg bond distances ranging from 3.07–3.09 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with six LiLi8Mg4 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with seven LiLi4Mg8 cuboctahedra, edges with eleven MgLi4Mg8 cuboctahedra, faces with eight MgLi6Mg6 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to four Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with seven MgLi6Mg6 cuboctahedra, edges with eleven LiLi8Mg4 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å.