Materials Data on Li2Mg by Materials Project

Abstract

MgLi2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eight LiLi8Mg4 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with seven MgLi8Mg4 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.10 Å. There are one shorter (3.06 Å) and two longer (3.07 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi9Mg3 cuboctahedra. There are three shorter (3.08 Å) and two longer (3.10 Å) Li–Li bond lengths. There are two shorter (3.01 Å) and two longer (3.03 Å) Li–Mg bond lengths. In the third Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with nine MgLi8Mg4 cuboctahedra, and faces with eleven LiLi9Mg3 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.10 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.05–3.11 Å. In the fourth Li site, Li is bonded to seven Li and five Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eight MgLi8Mg4 cuboctahedra, edges with ten LiLi9Mg3 cuboctahedra, faces with eight MgLi8Mg4 cuboctahedra, and faces with twelve LiLi9Mg3 cuboctahedra. Both Li–Li bond lengths are 3.10 Å. There are a spread of Li–Mg bond distances ranging from 3.06–3.10 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi9Mg3 cuboctahedra, faces with five MgLi8Mg4 cuboctahedra, and faces with fifteen LiLi9Mg3 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.13 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 LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi9Mg3 cuboctahedra, faces with five MgLi8Mg4 cuboctahedra, and faces with fifteen LiLi9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å.