DOI: 10.17188/1672062
title: Materials Data on Mg6ZnGa by Materials Project

description: Mg6ZnGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent ZnMg10Ga2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent ZnMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Zn bond lengths. Both Mg–Ga bond lengths are 3.03 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent ZnMg10Ga2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent ZnMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Zn2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.14 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Zn bond lengths. Both Mg–Ga bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10Ga2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent ZnMg10Ga2 cuboctahedra, edges with sixteen MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with six equivalent GaMg10Zn2 cuboctahedra, and faces with twelve MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.09 Å. Both Mg–Zn bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent GaMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent GaMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Ga2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. Both Mg–Zn bond lengths are 3.02 Å. There are one shorter (3.05 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent GaMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent GaMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Ga2 cuboctahedra, edges with twelve MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are one shorter (3.08 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.02 Å. There are one shorter (3.05 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent GaMg10Zn2 cuboctahedra, edges with sixteen MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, faces with six equivalent ZnMg10Ga2 cuboctahedra, and faces with twelve MgMg8Zn2Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.09 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent ZnMg10Ga2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent ZnMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Zn bond lengths. Both Mg–Ga bond lengths are 3.03 Å. Zn is bonded to ten Mg and two equivalent Ga atoms to form distorted ZnMg10Ga2 cuboctahedra that share corners with six equivalent ZnMg10Ga2 cuboctahedra, corners with twelve MgMg8Zn2Ga2 cuboctahedra, edges with four equivalent GaMg10Zn2 cuboctahedra, edges with fourteen MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. Both Zn–Ga bond lengths are 3.14 Å. Ga is bonded to ten Mg and two equivalent Zn atoms to form distorted GaMg10Zn2 cuboctahedra that share corners with six equivalent GaMg10Zn2 cuboctahedra, corners with twelve MgMg8Zn2Ga2 cuboctahedra, edges with four equivalent ZnMg10Ga2 cuboctahedra, edges with fourteen MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra.