Materials Data on Li3Mg by Materials Project

Abstract

Li3Mg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight equivalent Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent LiLi8Mg4 cuboctahedra, corners with eight equivalent MgLi12 cuboctahedra, edges with twenty-four LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi12 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.09 Å. All Li–Mg bond lengths are 3.00 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with twelve equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi12 cuboctahedra, edges with sixteen LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.00 Å. All Li–Mg bond lengths are 3.09 Å. Mg is bonded to twelve Li atoms to form MgLi12 cuboctahedra that share corners with four equivalent MgLi12 cuboctahedra, corners with eight equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi12 cuboctahedra, edges with sixteen equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra.