Materials Data on LiMg2 by Materials Project

Abstract

LiMg2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to six equivalent Mg atoms to form distorted LiMg6 cuboctahedra that share corners with twenty-four equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, and faces with two equivalent MgLi3Mg9 cuboctahedra. All Li–Mg bond lengths are 3.06 Å. Mg is bonded to three equivalent Li and nine equivalent Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with twelve equivalent LiMg6 cuboctahedra, corners with twelve equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, a faceface with one LiMg6 cuboctahedra, and faces with thirteen equivalent MgLi3Mg9 cuboctahedra. There are three shorter (3.13 Å) and six longer (3.19 Å) Mg–Mg bond lengths.