Materials Data on Li2Mg by Materials Project

Abstract

MgLi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to seven equivalent Li and five equivalent Mg atoms to form LiLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi7Mg5 cuboctahedra, corners with nine equivalent MgLi10Mg2 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen equivalent LiLi7Mg5 cuboctahedra, faces with seven equivalent MgLi10Mg2 cuboctahedra, and faces with thirteen equivalent LiLi7Mg5 cuboctahedra. There are two shorter (3.04 Å) and five longer (3.05 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.03–3.06 Å. Mg is bonded to ten equivalent Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with eighteen equivalent LiLi7Mg5 cuboctahedra, edges with eight equivalent LiLi7Mg5 cuboctahedra, edges with ten equivalent MgLi10Mg2 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen equivalent LiLi7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å.