DOI: 10.17188/1676801
title: Materials Data on Mg14FeCo by Materials Project

description: Mg14FeCo 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CoMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent FeMg10Co2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Co2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CoMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Co atoms to form distorted MgMg8Fe2Co2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MgMg8Fe2Co2 cuboctahedra, edges with two equivalent FeMg10Co2 cuboctahedra, edges with two equivalent CoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Co2 cuboctahedra, faces with two equivalent CoMg10Fe2 cuboctahedra, and faces with four MgMg8Fe2Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.14 Å. There are one shorter (3.01 Å) and one longer (3.22 Å) Mg–Fe bond lengths. There are one shorter (3.02 Å) and one longer (3.22 Å) Mg–Co bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Co2 cuboctahedra, corners with four equivalent CoMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Co2 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.29 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Fe, and one Co atom. The Mg–Fe bond length is 2.78 Å. The Mg–Co bond length is 2.79 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Fe atom. The Mg–Fe bond length is 2.85 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Co atom. The Mg–Co bond length is 2.86 Å. Fe is bonded to ten Mg and two equivalent Co atoms to form distorted FeMg10Co2 cuboctahedra that share corners with six equivalent FeMg10Co2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CoMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Fe2Co2 cuboctahedra, faces with two equivalent CoMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. Both Fe–Co bond lengths are 3.12 Å. Co is bonded to ten Mg and two equivalent Fe atoms to form distorted CoMg10Fe2 cuboctahedra that share corners with six equivalent CoMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10Co2 cuboctahedra, edges with four equivalent MgMg8Fe2Co2 cuboctahedra, faces with two equivalent FeMg10Co2 cuboctahedra, and faces with six MgMg12 cuboctahedra.