DOI: 10.17188/1655981
title: Materials Data on LiMg6Cu by Materials Project

description: LiMg6Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Cu atoms to form LiMg10Cu2 cuboctahedra that share corners with four equivalent CuLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Cu2 cuboctahedra, corners with eight MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent CuLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.00–3.07 Å. Both Li–Cu bond lengths are 3.11 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with four equivalent LiMg10Cu2 cuboctahedra, corners with four equivalent CuLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent LiMg10Cu2 cuboctahedra, edges with two equivalent CuLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. Both Mg–Cu bond lengths are 3.06 Å. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with four equivalent LiMg10Cu2 cuboctahedra, corners with four equivalent CuLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent LiMg10Cu2 cuboctahedra, edges with two equivalent CuLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. Both Mg–Cu bond lengths are 3.06 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with eighteen MgLi2Mg8Cu2 cuboctahedra, edges with four equivalent LiMg10Cu2 cuboctahedra, edges with four equivalent CuLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. Both Mg–Li bond lengths are 3.03 Å. There are a spread of Mg–Mg bond distances ranging from 2.96–3.18 Å. Both Mg–Cu bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with eighteen MgLi2Mg8Cu2 cuboctahedra, edges with four equivalent LiMg10Cu2 cuboctahedra, edges with four equivalent CuLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.18 Å. Both Mg–Cu bond lengths are 3.00 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with eighteen MgLi2Mg8Cu2 cuboctahedra, edges with four equivalent CuLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Cu2 cuboctahedra, and faces with twelve MgLi2Mg8Cu2 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. Both Mg–Cu bond lengths are 2.98 Å. In the sixth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg8Cu2 cuboctahedra, edges with four equivalent LiMg10Cu2 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with six equivalent CuLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Cu2 cuboctahedra. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with four equivalent LiMg10Cu2 cuboctahedra, corners with four equivalent CuLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent LiMg10Cu2 cuboctahedra, edges with two equivalent CuLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.04 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 3.06 Å. Cu is bonded to two equivalent Li and ten Mg atoms to form CuLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Cu2 cuboctahedra, corners with six equivalent CuLi2Mg10 cuboctahedra, corners with eight MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent LiMg10Cu2 cuboctahedra, edges with sixteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra.