DOI: 10.17188/1652764
title: Materials Data on Mg6FeSn by Materials Project

description: Mg6FeSn 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 Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent FeMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent FeMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.13 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Fe bond lengths. There are one shorter (3.11 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent FeMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent FeMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are two shorter (3.06 Å) and four longer (3.08 Å) Mg–Mg bond lengths. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Fe bond lengths. There are one shorter (3.11 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with fourteen MgMg8Fe2Sn2 cuboctahedra, edges with four equivalent FeMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Fe2 cuboctahedra, edges with eight MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.29 Å. Both Mg–Fe bond lengths are 3.01 Å. Both Mg–Sn bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with fourteen MgMg8Fe2Sn2 cuboctahedra, edges with four equivalent FeMg10Sn2 cuboctahedra, edges with twelve MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Fe2 cuboctahedra, and faces with ten MgMg8Fe2Sn2 cuboctahedra. There are one shorter (3.00 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.02 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent Sn atoms. The Mg–Mg bond length is 3.17 Å. Both Mg–Sn bond lengths are 3.07 Å. In the sixth Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent FeMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent FeMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.13 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Fe bond lengths. There are one shorter (3.11 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with fourteen MgMg8Fe2Sn2 cuboctahedra, edges with four equivalent FeMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Fe2 cuboctahedra, edges with eight MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are one shorter (2.94 Å) and one longer (3.29 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.01 Å. Both Mg–Sn bond lengths are 3.10 Å. Fe is bonded to ten Mg and two equivalent Sn atoms to form FeMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Sn2 cuboctahedra, corners with eight MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent SnMg10Fe2 cuboctahedra, edges with sixteen MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with ten MgMg8Fe2Sn2 cuboctahedra. Both Fe–Sn bond lengths are 3.11 Å. Sn is bonded to ten Mg and two equivalent Fe atoms to form SnMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Sn2 cuboctahedra, corners with six equivalent SnMg10Fe2 cuboctahedra, corners with eight MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent FeMg10Sn2 cuboctahedra, edges with twelve MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra.