Materials Data on Li5Mg by Materials Project

Abstract

Li5Mg crystallizes in the hexagonal P-62m 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 LiLi10Mg2 cuboctahedra that share corners with eighteen equivalent LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi12 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.06 Å. Both Li–Mg bond lengths are 3.05 Å. In the second Li site, Li is bonded to nine Li and three equivalent Mg atoms to form LiLi9Mg3 cuboctahedra that share corners with nine equivalent LiLi9Mg3 cuboctahedra, corners with nine equivalent MgLi12 cuboctahedra, edges with eighteen LiLi10Mg2 cuboctahedra, faces with three equivalent MgLi12 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. All Li–Li bond lengths are 3.04 Å. All Li–Mg bond lengths are 3.04 Å. Mg is bonded to twelve Li atoms to form MgLi12 cuboctahedra that share corners with eighteen equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi12 cuboctahedra, edges with twelve equivalent LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi12 cuboctahedra, and faces with eighteen LiLi10Mg2 cuboctahedra.