Materials Data on LiMg by Materials Project

Abstract

LiMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Li is bonded to four equivalent Li and eight equivalent Mg atoms to form LiLi4Mg8 cuboctahedra that share corners with eight equivalent MgLi8Mg4 cuboctahedra, corners with ten equivalent LiLi4Mg8 cuboctahedra, edges with six equivalent LiLi4Mg8 cuboctahedra, edges with twelve equivalent MgLi8Mg4 cuboctahedra, faces with eight equivalent MgLi8Mg4 cuboctahedra, and faces with twelve equivalent LiLi4Mg8 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.09 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.08–3.13 Å. Mg is bonded to eight equivalent Li and four equivalent Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with eight equivalent LiLi4Mg8 cuboctahedra, corners with ten equivalent MgLi8Mg4 cuboctahedra, edges with six equivalent MgLi8Mg4 cuboctahedra, edges with twelve equivalent LiLi4Mg8 cuboctahedra, faces with eight equivalent LiLi4Mg8 cuboctahedra, and faces with twelve equivalent MgLi8Mg4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.12 Å) Mg–Mg bond lengths.