Materials Data on Li5Mg by Materials Project

Abstract

Li5Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with fourteen LiLi9Mg3 cuboctahedra. There are three shorter (3.00 Å) and six longer (3.12 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.08 Å. In the second Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, a faceface with one MgLi6Mg6 cuboctahedra, and faces with nineteen LiLi9Mg3 cuboctahedra. There are three shorter (3.01 Å) and six longer (3.12 Å) Li–Li bond lengths. In the third Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, and faces with twenty LiLi9Mg3 cuboctahedra. There are three shorter (3.01 Å) and six longer (3.12 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, a faceface with one MgLi6Mg6 cuboctahedra, and faces with nineteen LiLi9Mg3 cuboctahedra. There are three shorter (3.00 Å) and six longer (3.12 Å) Li–Li bond lengths. Mg is bonded to six equivalent Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve equivalent LiLi9Mg3 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with fourteen LiLi9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å.