Materials Data on Fe4Mo by Materials Project

Abstract

MoFe4 is alpha Samarium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded to four equivalent Mo and eight equivalent Fe atoms to form MoFe8Mo4 cuboctahedra that share corners with four equivalent MoFe8Mo4 cuboctahedra, corners with eight equivalent FeFe12 cuboctahedra, edges with twenty-four FeFe8Mo4 cuboctahedra, faces with eight equivalent MoFe8Mo4 cuboctahedra, and faces with ten FeFe8Mo4 cuboctahedra. All Mo–Mo bond lengths are 2.61 Å. All Mo–Fe bond lengths are 2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Mo and eight Fe atoms to form FeFe8Mo4 cuboctahedra that share corners with twelve FeFe8Mo4 cuboctahedra, edges with eight equivalent MoFe8Mo4 cuboctahedra, edges with sixteen FeFe12 cuboctahedra, faces with four equivalent MoFe8Mo4 cuboctahedra, and faces with fourteen FeFe8Mo4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.61 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent MoFe8Mo4 cuboctahedra, corners with eight FeFe8Mo4 cuboctahedra, edges with four equivalent MoFe8Mo4 cuboctahedra, edges with twenty FeFe8Mo4 cuboctahedra, a faceface with one MoFe8Mo4 cuboctahedra, and faces with seventeen FeFe8Mo4 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.61 Å) Fe–Fe bond lengths.