Materials Data on LiMg3 by Materials Project

Abstract

Mg3Li is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with eight equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiMg12 cuboctahedra, edges with sixteen equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.21 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight equivalent Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with four equivalent MgLi4Mg8 cuboctahedra, corners with eight equivalent LiMg12 cuboctahedra, edges with twenty-four MgLi4Mg8 cuboctahedra, faces with six equivalent LiMg12 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with twelve equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiMg12 cuboctahedra, edges with sixteen MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å.