DOI: 10.17188/1653131
title: Materials Data on LiMg6Sb by Materials Project

description: LiMg6Sb 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 Sb atoms to form LiMg10Sb2 cuboctahedra that share corners with six equivalent LiMg10Sb2 cuboctahedra, corners with twelve MgLi2Mg8Sb2 cuboctahedra, edges with four equivalent SbLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Sb2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.13–3.24 Å. Both Li–Sb bond lengths are 3.12 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Sb atoms to form distorted MgLi2Mg8Sb2 cuboctahedra that share corners with four equivalent LiMg10Sb2 cuboctahedra, corners with fourteen MgLi2Mg8Sb2 cuboctahedra, edges with two equivalent LiMg10Sb2 cuboctahedra, edges with four equivalent SbLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.28 Å. Both Mg–Sb bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Sb2 cuboctahedra, corners with fourteen MgLi2Mg8Sb2 cuboctahedra, edges with two equivalent LiMg10Sb2 cuboctahedra, edges with sixteen MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with six equivalent SbLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Sb2 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Sb atoms to form distorted MgLi2Mg8Sb2 cuboctahedra that share corners with four equivalent SbLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Sb2 cuboctahedra, edges with two equivalent SbLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Sb2 cuboctahedra, edges with twelve MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. There are one shorter (3.14 Å) and one longer (3.25 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent SbLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Sb2 cuboctahedra, edges with two equivalent SbLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Sb2 cuboctahedra, and faces with twelve MgLi2Mg8Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.22 Å. Sb is bonded to two equivalent Li and ten Mg atoms to form SbLi2Mg10 cuboctahedra that share corners with six equivalent SbLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Sb2 cuboctahedra, edges with four equivalent LiMg10Sb2 cuboctahedra, edges with fourteen MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Sb2 cuboctahedra.