Materials Data on Sm2Al4Fe13 by Materials Project

Abstract

Sm2Fe13Al4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three equivalent Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.33 Å. All Sm–Al bond lengths are 3.31 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to fifteen Fe and four Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.29 Å. There are one shorter (3.22 Å) and three longer (3.39 Å) Sm–Al bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.79 Å. There are a spread of Fe–Al bond distances ranging from 2.47–2.72 Å. In the second Fe site, Fe is bonded to three Sm, six Fe, and three Al atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3Al3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. There are two shorter (2.50 Å) and one longer (2.66 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3Al2Fe7 cuboctahedra. The Fe–Fe bond length is 2.68 Å. Both Fe–Al bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, nine Fe, and four Al atoms. There are one shorter (2.40 Å) and three longer (2.54 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to two Sm, nine Fe, and one Al atom.