Materials Data on Fe2Mo4N by Materials Project
Fe2Mo4N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Mo–Fe bond lengths are 2.42 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Mo–Fe bond lengths. Both Mo–N bond lengths are 2.13 Å. Fe is bonded in a 12-coordinate geometry to nine Mo and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. N is bonded to six equivalent Mo atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 42°.
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