Materials Data on SmFe10Mo2N by Materials Project
SmMo2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted linear geometry to four equivalent Fe and two equivalent N atoms. All Sm–Fe bond lengths are 2.89 Å. Both Sm–N bond lengths are 2.25 Å. In the second Sm site, Sm is bonded in a distorted linear geometry to four equivalent Fe and two equivalent N atoms. All Sm–Fe bond lengths are 2.89 Å. Both Sm–N bond lengths are 2.25 Å. Mo is bonded in a 12-coordinate geometry to one Mo and ten Fe atoms. The Mo–Mo bond length is 2.69 Å. There are a spread of Mo–Fe bond distances ranging from 2.50–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, two equivalent Fe, and one N atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–N bond length is 1.98 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, two equivalent Fe, and one N atom. Both Fe–Fe bond lengths are 2.36 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to one Sm, one Mo, and four Fe atoms. There are one shorter (2.27 Å) and two longer (2.37 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Mo and five Fe atoms. The Fe–Fe bond length is 2.24 Å. N is bonded to two equivalent Sm and four Fe atoms to form corner-sharing NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°.