DOI: 10.17188/1655982
title: Materials Data on LiMg6Al by Materials Project

description: LiMg6Al is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Al atoms to form LiMg10Al2 cuboctahedra that share corners with six equivalent LiMg10Al2 cuboctahedra, corners with twelve MgLi2Mg8Al2 cuboctahedra, edges with four equivalent AlLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Al2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.08–3.18 Å. Both Li–Al bond lengths are 3.08 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Al atoms to form distorted MgLi2Mg8Al2 cuboctahedra that share corners with four equivalent AlLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Al2 cuboctahedra, edges with two equivalent AlLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Al2 cuboctahedra, edges with twelve MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. There are one shorter (3.10 Å) and one longer (3.16 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent AlLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Al2 cuboctahedra, edges with two equivalent AlLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Al2 cuboctahedra, and faces with twelve MgLi2Mg8Al2 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Al atoms to form distorted MgLi2Mg8Al2 cuboctahedra that share corners with four equivalent LiMg10Al2 cuboctahedra, corners with fourteen MgLi2Mg8Al2 cuboctahedra, edges with two equivalent LiMg10Al2 cuboctahedra, edges with four equivalent AlLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.19 Å. Both Mg–Al bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Al2 cuboctahedra, corners with fourteen MgLi2Mg8Al2 cuboctahedra, edges with two equivalent LiMg10Al2 cuboctahedra, edges with sixteen MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with six equivalent AlLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Al2 cuboctahedra. Al is bonded to two equivalent Li and ten Mg atoms to form AlLi2Mg10 cuboctahedra that share corners with six equivalent AlLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Al2 cuboctahedra, edges with four equivalent LiMg10Al2 cuboctahedra, edges with fourteen MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Al2 cuboctahedra.