DOI: 10.17188/1653432
title: Materials Data on Mg6AlGa by Materials Project

description: Mg6GaAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ga, and two equivalent Al atoms to form distorted MgMg8Al2Ga2 cuboctahedra that share corners with four equivalent AlMg10Ga2 cuboctahedra, corners with fourteen MgMg8Al2Ga2 cuboctahedra, edges with two equivalent AlMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Al2 cuboctahedra, edges with twelve MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, and faces with sixteen MgMg8Al2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. Both Mg–Ga bond lengths are 3.11 Å. There are one shorter (3.08 Å) and one longer (3.11 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form distorted MgMg10Al2 cuboctahedra that share corners with four equivalent AlMg10Ga2 cuboctahedra, corners with fourteen MgMg8Al2Ga2 cuboctahedra, edges with two equivalent AlMg10Ga2 cuboctahedra, edges with sixteen MgMg8Al2Ga2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, faces with six equivalent GaMg10Al2 cuboctahedra, and faces with twelve MgMg8Al2Ga2 cuboctahedra. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ga, and two equivalent Al atoms to form distorted MgMg8Al2Ga2 cuboctahedra that share corners with four equivalent GaMg10Al2 cuboctahedra, corners with fourteen MgMg8Al2Ga2 cuboctahedra, edges with two equivalent GaMg10Al2 cuboctahedra, edges with four equivalent AlMg10Ga2 cuboctahedra, edges with twelve MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, and faces with sixteen MgMg8Al2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.11 Å. There are one shorter (3.07 Å) and one longer (3.12 Å) Mg–Ga bond lengths. Both Mg–Al bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaMg10Al2 cuboctahedra, corners with fourteen MgMg8Al2Ga2 cuboctahedra, edges with two equivalent GaMg10Al2 cuboctahedra, edges with sixteen MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with six equivalent AlMg10Ga2 cuboctahedra, and faces with twelve MgMg8Al2Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.08 Å. Ga is bonded to ten Mg and two equivalent Al atoms to form distorted GaMg10Al2 cuboctahedra that share corners with six equivalent GaMg10Al2 cuboctahedra, corners with twelve MgMg8Al2Ga2 cuboctahedra, edges with four equivalent AlMg10Ga2 cuboctahedra, edges with fourteen MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, and faces with sixteen MgMg8Al2Ga2 cuboctahedra. Both Ga–Al bond lengths are 3.13 Å. Al is bonded to ten Mg and two equivalent Ga atoms to form AlMg10Ga2 cuboctahedra that share corners with six equivalent AlMg10Ga2 cuboctahedra, corners with twelve MgMg8Al2Ga2 cuboctahedra, edges with four equivalent GaMg10Al2 cuboctahedra, edges with fourteen MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, and faces with sixteen MgMg8Al2Ga2 cuboctahedra.