DOI: 10.17188/1674823
title: Materials Data on Mg6GaFe by Materials Project

description: Mg6FeGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Ga atoms to form distorted MgMg8Ga2Fe2 cuboctahedra that share corners with four equivalent FeMg10Ga2 cuboctahedra, corners with fourteen MgMg8Ga2Fe2 cuboctahedra, edges with two equivalent FeMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Fe2 cuboctahedra, edges with eight MgMg8Ga2Fe2 cuboctahedra, faces with two equivalent FeMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Fe2 cuboctahedra, and faces with eight MgMg8Ga2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.10 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Mg–Fe bond lengths. Both Mg–Ga bond lengths are 3.00 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Ga atoms to form distorted MgMg8Ga2Fe2 cuboctahedra that share corners with four equivalent FeMg10Ga2 cuboctahedra, corners with fourteen MgMg8Ga2Fe2 cuboctahedra, edges with two equivalent FeMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Fe2 cuboctahedra, edges with eight MgMg8Ga2Fe2 cuboctahedra, faces with two equivalent FeMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Fe2 cuboctahedra, and faces with eight MgMg8Ga2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.10 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Mg–Fe bond lengths. Both Mg–Ga bond lengths are 3.00 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Ga2 cuboctahedra, corners with fourteen MgMg8Ga2Fe2 cuboctahedra, edges with two equivalent FeMg10Ga2 cuboctahedra, edges with eight MgMg8Ga2Fe2 cuboctahedra, faces with two equivalent FeMg10Ga2 cuboctahedra, faces with six equivalent GaMg10Fe2 cuboctahedra, and faces with eight MgMg8Ga2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.03 Å. Both Mg–Fe bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Fe, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.20 Å. Both Mg–Fe bond lengths are 2.95 Å. There are one shorter (2.87 Å) and one longer (3.20 Å) Mg–Ga bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Fe, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.20 Å. Both Mg–Fe bond lengths are 2.95 Å. There are one shorter (2.87 Å) and one longer (3.20 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 GaMg10Fe2 cuboctahedra, corners with six equivalent MgMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Fe2 cuboctahedra, edges with twelve MgMg8Ga2Fe2 cuboctahedra, faces with two equivalent GaMg10Fe2 cuboctahedra, faces with six equivalent FeMg10Ga2 cuboctahedra, and faces with eight MgMg8Ga2Fe2 cuboctahedra. The Mg–Mg bond length is 3.02 Å. Both Mg–Ga bond lengths are 3.06 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Ga atoms to form distorted MgMg8Ga2Fe2 cuboctahedra that share corners with four equivalent FeMg10Ga2 cuboctahedra, corners with fourteen MgMg8Ga2Fe2 cuboctahedra, edges with two equivalent FeMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Fe2 cuboctahedra, edges with eight MgMg8Ga2Fe2 cuboctahedra, faces with two equivalent FeMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Fe2 cuboctahedra, and faces with eight MgMg8Ga2Fe2 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are one shorter (2.99 Å) and one longer (3.08 Å) Mg–Fe bond lengths. Both Mg–Ga bond lengths are 3.00 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Fe, and two equivalent Ga atoms. Both Mg–Fe bond lengths are 2.95 Å. There are one shorter (2.87 Å) and one longer (3.20 Å) Mg–Ga bond lengths. Fe is bonded to ten Mg and two equivalent Ga atoms to form FeMg10Ga2 cuboctahedra that share corners with six equivalent FeMg10Ga2 cuboctahedra, corners with twelve MgMg8Ga2Fe2 cuboctahedra, edges with four equivalent GaMg10Fe2 cuboctahedra, edges with six MgMg8Ga2Fe2 cuboctahedra, faces with two equivalent FeMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Fe2 cuboctahedra, and faces with twelve MgMg8Ga2Fe2 cuboctahedra. Both Fe–Ga bond lengths are 2.92 Å. Ga is bonded to ten Mg and two equivalent Fe atoms to form GaMg10Fe2 cuboctahedra that share corners with four equivalent MgMg10Ga2 cuboctahedra, corners with six equivalent GaMg10Fe2 cuboctahedra, edges with four equivalent FeMg10Ga2 cuboctahedra, edges with ten MgMg8Ga2Fe2 cuboctahedra, faces with two equivalent FeMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Fe2 cuboctahedra, and faces with twelve MgMg8Ga2Fe2 cuboctahedra.