Materials Data on LiMg3 by Materials Project

Abstract

Mg3Li is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Mg atoms to form LiMg12 cuboctahedra that share corners with six equivalent LiMg12 cuboctahedra, corners with twelve equivalent MgLi4Mg8 cuboctahedra, edges with eighteen equivalent MgLi4Mg8 cuboctahedra, faces with eight equivalent LiMg12 cuboctahedra, and faces with twelve equivalent MgLi4Mg8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.15 Å) Li–Mg bond lengths. Mg is bonded to four equivalent Li and eight equivalent Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with fourteen equivalent MgLi4Mg8 cuboctahedra, edges with six equivalent LiMg12 cuboctahedra, edges with twelve equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with sixteen equivalent MgLi4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å.