Materials Data on Fe3Mo by Materials Project

Abstract

Fe3Mo is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to twelve Fe atoms to form MoFe12 cuboctahedra that share corners with six equivalent MoFe12 cuboctahedra, corners with twelve equivalent FeFe8Mo4 cuboctahedra, edges with eighteen FeFe8Mo4 cuboctahedra, faces with eight equivalent MoFe12 cuboctahedra, and faces with twelve FeFe8Mo4 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.57 Å) Mo–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Mo and eight Fe atoms to form distorted FeFe8Mo4 cuboctahedra that share corners with four equivalent MoFe12 cuboctahedra, corners with fourteen FeFe8Mo4 cuboctahedra, edges with six equivalent MoFe12 cuboctahedra, edges with twelve FeFe8Mo4 cuboctahedra, faces with four equivalent MoFe12 cuboctahedra, and faces with sixteen FeFe8Mo4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the second Fe site, Fe is bonded to four equivalent Mo and eight equivalent Fe atoms to form distorted FeFe8Mo4 cuboctahedra that share corners with four equivalent MoFe12 cuboctahedra, corners with fourteen FeFe8Mo4 cuboctahedra, edges with six equivalent MoFe12 cuboctahedra, edges with twelve equivalent FeFe8Mo4 cuboctahedra, faces with four equivalent MoFe12 cuboctahedra, and faces with sixteen FeFe8Mo4 cuboctahedra.