Materials Data on Li3Mg by Materials Project

Abstract

Li3Mg crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with four equivalent MgLi10Mg2 cuboctahedra, corners with fourteen equivalent LiLi8Mg4 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.08 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi10Mg2 cuboctahedra, edges with twelve LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.08 Å. There are two shorter (3.05 Å) and one longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with four equivalent LiLi8Mg4 cuboctahedra, corners with fourteen equivalent MgLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi8Mg4 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.