Materials Data on Mg6ZnFe by Materials Project

Abstract

Mg6FeZn 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 Fe, and two equivalent Zn atoms to form distorted MgMg8Zn2Fe2 cuboctahedra that share corners with four equivalent FeMg10Zn2 cuboctahedra, corners with four equivalent ZnMg10Fe2 cuboctahedra, corners with ten equivalent MgMg8Zn2Fe2 cuboctahedra, edges with two equivalent FeMg10Zn2 cuboctahedra, edges with two equivalent ZnMg10Fe2 cuboctahedra, edges with ten MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Zn2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.09 Å. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Fe bond lengths. Both Mg–Zn bond lengths are 3.05 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Zn atoms to form distorted MgMg8Zn2Fe2 cuboctahedra that share corners with fourteen MgMg8Zn2Fe2 cuboctahedra, edges with four equivalent FeMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Fe2 cuboctahedra, edges with eight MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Zn2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.20 Å. Both Mg–Fe bond lengths are 2.93 Å. Both Mg–Zn bond lengths are 2.97 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 fourteen MgMg8Zn2Fe2 cuboctahedra, edges with four equivalent ZnMg10Fe2 cuboctahedra, edges with twelve MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, faces with six equivalent FeMg10Zn2 cuboctahedra, and faces with ten MgMg8Zn2Fe2 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. Both Mg–Zn bond lengths are 2.93 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent Fe atoms. Both Mg–Fe bond lengths are 2.90 Å. Fe is bonded to ten Mg and two equivalent Zn atoms to form FeMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Zn2 cuboctahedra, corners with eight equivalent MgMg8Zn2Fe2 cuboctahedra, edges with two equivalent ZnMg10Fe2 cuboctahedra, edges with twelve MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Zn2Fe2 cuboctahedra. Both Fe–Zn bond lengths are 3.07 Å. Zn is bonded to ten Mg and two equivalent Fe atoms to form ZnMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Zn2 cuboctahedra, corners with six equivalent ZnMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Zn2Fe2 cuboctahedra, edges with two equivalent FeMg10Zn2 cuboctahedra, edges with sixteen MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with ten MgMg8Zn2Fe2 cuboctahedra.