DOI: 10.17188/1655072
title: Materials Data on LiCaMg6 by Materials Project

description: LiCaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Ca and ten Mg atoms to form LiCa2Mg10 cuboctahedra that share corners with four equivalent CaLi2Mg10 cuboctahedra, corners with six equivalent LiCa2Mg10 cuboctahedra, corners with eight equivalent MgLi2Ca2Mg8 cuboctahedra, edges with two equivalent CaLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg10 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ca2Mg8 cuboctahedra. Both Li–Ca bond lengths are 3.26 Å. There are a spread of Li–Mg bond distances ranging from 3.23–3.35 Å. Ca is bonded to two equivalent Li and ten Mg atoms to form CaLi2Mg10 cuboctahedra that share corners with four equivalent LiCa2Mg10 cuboctahedra, corners with six equivalent CaLi2Mg10 cuboctahedra, corners with eight equivalent MgLi2Ca2Mg8 cuboctahedra, edges with two equivalent LiCa2Mg10 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ca2Mg8 cuboctahedra. There are six shorter (3.28 Å) and four longer (3.31 Å) Ca–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, two equivalent Ca, and eight Mg atoms to form MgLi2Ca2Mg8 cuboctahedra that share corners with four equivalent LiCa2Mg10 cuboctahedra, corners with four equivalent CaLi2Mg10 cuboctahedra, corners with ten equivalent MgLi2Ca2Mg8 cuboctahedra, edges with two equivalent LiCa2Mg10 cuboctahedra, edges with two equivalent CaLi2Mg10 cuboctahedra, edges with fourteen MgLi2Ca2Mg8 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ca2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.30 Å. In the second Mg site, Mg is bonded to two equivalent Li, two equivalent Ca, and eight Mg atoms to form distorted MgLi2Ca2Mg8 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent LiCa2Mg10 cuboctahedra, edges with four equivalent CaLi2Mg10 cuboctahedra, edges with ten MgLi2Ca2Mg8 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ca2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.38 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent CaLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, faces with six equivalent LiCa2Mg10 cuboctahedra, and faces with twelve MgLi2Ca2Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent LiCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg10 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with six equivalent CaLi2Mg10 cuboctahedra, and faces with twelve MgLi2Ca2Mg8 cuboctahedra.