Materials Data on Li2Mg by Materials Project

Abstract

MgLi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with seven equivalent LiLi8Mg4 cuboctahedra, edges with eleven equivalent MgLi6Mg6 cuboctahedra, faces with four equivalent MgLi6Mg6 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.02–3.11 Å. Both Li–Mg bond lengths are 3.04 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi6Mg6 cuboctahedra, edges with fifteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi6Mg6 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.11 Å. There are two shorter (3.07 Å) and two longer (3.12 Å) Li–Mg bond lengths. Mg is bonded to six Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi6Mg6 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with eight equivalent MgLi6Mg6 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å.