DOI: 10.17188/1672099
title: Materials Data on LiMg6Si by Materials Project

description: LiMg6Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Si atoms to form LiMg10Si2 cuboctahedra that share corners with four equivalent SiLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Si2 cuboctahedra, corners with eight equivalent MgLi2Mg8Si2 cuboctahedra, edges with two equivalent SiLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Si2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.03–3.14 Å. Both Li–Si 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 Si atoms to form distorted MgLi2Mg8Si2 cuboctahedra that share corners with four equivalent LiMg10Si2 cuboctahedra, corners with four equivalent SiLi2Mg10 cuboctahedra, corners with ten equivalent MgLi2Mg8Si2 cuboctahedra, edges with two equivalent LiMg10Si2 cuboctahedra, edges with two equivalent SiLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.13 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Si atoms to form distorted MgLi2Mg8Si2 cuboctahedra that share corners with eighteen MgLi2Mg8Si2 cuboctahedra, edges with four equivalent LiMg10Si2 cuboctahedra, edges with four equivalent SiLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. Both Mg–Si bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg8Si2 cuboctahedra, edges with four equivalent LiMg10Si2 cuboctahedra, edges with fourteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with six equivalent SiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with eighteen MgLi2Mg8Si2 cuboctahedra, edges with four equivalent SiLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Si2 cuboctahedra, and faces with twelve MgLi2Mg8Si2 cuboctahedra. Both Mg–Si bond lengths are 3.04 Å. Si is bonded to two equivalent Li and ten Mg atoms to form SiLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Si2 cuboctahedra, corners with six equivalent SiLi2Mg10 cuboctahedra, corners with eight equivalent MgLi2Mg8Si2 cuboctahedra, edges with two equivalent LiMg10Si2 cuboctahedra, edges with sixteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Si2 cuboctahedra.