Materials Data on Mg3Fe by Materials Project

Abstract

Mg3Fe is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Fe atoms to form distorted MgMg8Fe4 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen equivalent MgMg8Fe4 cuboctahedra, edges with six equivalent FeMg12 cuboctahedra, edges with twelve equivalent MgMg8Fe4 cuboctahedra, faces with four equivalent FeMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Fe4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.85–3.08 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Mg–Fe bond lengths. Fe is bonded to twelve equivalent Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve equivalent MgMg8Fe4 cuboctahedra, edges with eighteen equivalent MgMg8Fe4 cuboctahedra, faces with eight equivalent FeMg12 cuboctahedra, and faces with twelve equivalent MgMg8Fe4 cuboctahedra.