Materials Data on Li3Mg by Materials Project

Abstract

Li3Mg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc 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 distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent MgLi12 cuboctahedra, corners with fourteen LiLi8Mg4 cuboctahedra, edges with six equivalent MgLi12 cuboctahedra, edges with twelve LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi8Mg4 cuboctahedra. There are six shorter (3.01 Å) and two longer (3.11 Å) Li–Li bond lengths. There are two shorter (3.05 Å) and two longer (3.06 Å) Li–Mg bond lengths. In the second 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 MgLi12 cuboctahedra, corners with fourteen LiLi8Mg4 cuboctahedra, edges with six equivalent MgLi12 cuboctahedra, edges with twelve equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi8Mg4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to twelve Li atoms to form MgLi12 cuboctahedra that share corners with six equivalent MgLi12 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with eighteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi12 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra.