DOI: 10.17188/1672015
title: Materials Data on Mg6CdGa by Materials Project

description: Mg6CdGa is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Ga atoms to form distorted MgMg8Cd2Ga2 cuboctahedra that share corners with four equivalent CdMg10Ga2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent CdMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Cd2 cuboctahedra, edges with twelve MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are one shorter (3.14 Å) and one longer (3.15 Å) Mg–Cd bond lengths. Both Mg–Ga bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Ga2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent CdMg10Ga2 cuboctahedra, edges with sixteen MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with six equivalent GaMg10Cd2 cuboctahedra, and faces with twelve MgMg8Cd2Ga2 cuboctahedra. There are six shorter (3.12 Å) and one longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Ga atoms to form distorted MgMg8Cd2Ga2 cuboctahedra that share corners with four equivalent GaMg10Cd2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent GaMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Ga2 cuboctahedra, edges with twelve MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cd bond lengths are 3.10 Å. There are one shorter (3.10 Å) and one longer (3.19 Å) Mg–Ga bond lengths. 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 GaMg10Cd2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent GaMg10Cd2 cuboctahedra, edges with sixteen MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, faces with six equivalent CdMg10Ga2 cuboctahedra, and faces with twelve MgMg8Cd2Ga2 cuboctahedra. The Mg–Mg bond length is 3.13 Å. Both Mg–Ga bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Ga atoms to form distorted MgMg8Cd2Ga2 cuboctahedra that share corners with four equivalent CdMg10Ga2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent CdMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Cd2 cuboctahedra, edges with twelve MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are one shorter (3.14 Å) and one longer (3.15 Å) Mg–Cd bond lengths. Both Mg–Ga bond lengths are 3.08 Å. In the sixth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Ga atoms to form distorted MgMg8Cd2Ga2 cuboctahedra that share corners with four equivalent GaMg10Cd2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent GaMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Ga2 cuboctahedra, edges with twelve MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cd bond lengths are 3.10 Å. There are one shorter (3.10 Å) and one longer (3.19 Å) Mg–Ga bond lengths. Cd is bonded to ten Mg and two equivalent Ga atoms to form CdMg10Ga2 cuboctahedra that share corners with six equivalent CdMg10Ga2 cuboctahedra, corners with twelve MgMg8Cd2Ga2 cuboctahedra, edges with four equivalent GaMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. Both Cd–Ga bond lengths are 3.19 Å. Ga is bonded to ten Mg and two equivalent Cd atoms to form GaMg10Cd2 cuboctahedra that share corners with six equivalent GaMg10Cd2 cuboctahedra, corners with twelve MgMg8Cd2Ga2 cuboctahedra, edges with four equivalent CdMg10Ga2 cuboctahedra, edges with fourteen MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra.