Materials Data on Fe25Mo4 by Materials Project
Mo4Fe25 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. Mo is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.50–3.00 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to four equivalent Mo and twelve equivalent Fe atoms. All Fe–Fe bond lengths are 2.76 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Mo and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.68 Å. In the third Fe site, Fe is bonded to three equivalent Mo and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeFe9Mo3 cuboctahedra. There are one shorter (2.33 Å) and two longer (2.37 Å) Fe–Fe bond lengths.