Materials Data on LiMg3 by Materials Project

Abstract

Mg3Li crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with four equivalent MgLi4Mg8 cuboctahedra, corners with fourteen equivalent LiLi2Mg10 cuboctahedra, edges with two equivalent LiLi2Mg10 cuboctahedra, edges with sixteen MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgLi4Mg8 cuboctahedra. Both Li–Li bond lengths are 3.15 Å. There are a spread of Li–Mg bond distances ranging from 3.13–3.16 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with four equivalent LiLi2Mg10 cuboctahedra, corners with fourteen equivalent MgLi4Mg8 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. There are six shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form MgLi3Mg9 cuboctahedra that share corners with eighteen equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiLi2Mg10 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å.