DOI: 10.17188/1744739
title: Materials Data on Mg6FeSi by Materials Project

description: Mg6FeSi 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 Si atoms to form distorted MgMg8Fe2Si2 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with four equivalent SiMg10Fe2 cuboctahedra, corners with ten equivalent MgMg8Fe2Si2 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with fourteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.05 Å. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Fe bond lengths. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Si atoms to form distorted MgMg8Fe2Si2 cuboctahedra that share corners with eighteen MgMg8Fe2Si2 cuboctahedra, edges with four equivalent FeMg10Si2 cuboctahedra, edges with four equivalent SiMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.14 Å. Both Mg–Fe bond lengths are 2.96 Å. Both Mg–Si bond lengths are 2.99 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 eighteen MgMg8Fe2Si2 cuboctahedra, edges with four equivalent FeMg10Si2 cuboctahedra, edges with fourteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with six equivalent SiMg10Fe2 cuboctahedra, and faces with twelve MgMg8Fe2Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. Both Mg–Fe bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with eighteen MgMg8Fe2Si2 cuboctahedra, edges with four equivalent SiMg10Fe2 cuboctahedra, edges with fourteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, faces with six equivalent FeMg10Si2 cuboctahedra, and faces with twelve MgMg8Fe2Si2 cuboctahedra. Both Mg–Si bond lengths are 2.95 Å. Fe is bonded to ten Mg and two equivalent Si atoms to form FeMg10Si2 cuboctahedra that share corners with four equivalent SiMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Si2 cuboctahedra, corners with eight equivalent MgMg8Fe2Si2 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with sixteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra. Both Fe–Si bond lengths are 3.04 Å. Si is bonded to ten Mg and two equivalent Fe atoms to form SiMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with six equivalent SiMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Fe2Si2 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with sixteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra.