Materials Data on Sm6Al3Fe11 by Materials Project

Abstract

Sm6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Sm–Fe bond distances ranging from 2.89–3.25 Å. Both Sm–Al bond lengths are 3.36 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Sm–Fe bond length is 3.07 Å. There are a spread of Sm–Al bond distances ranging from 3.23–3.29 Å. In the third Sm site, Sm is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.02 Å) and four longer (3.17 Å) Sm–Fe bond lengths. There are four shorter (3.21 Å) and one longer (3.36 Å) Sm–Al bond lengths. In the fourth Sm site, Sm is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.25 Å. The Sm–Al bond length is 3.36 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Sm, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.49 Å) and two longer (2.56 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Sm, nine Fe, and one Al atom to form a mixture of distorted face and corner-sharing FeSm2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of face and corner-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. Both Fe–Al bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted face and corner-sharing FeSm5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Sm atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Sm, six Fe, and one Al atom. The Al–Al bond length is 2.72 Å.