DOI: 10.17188/1665416
title: Materials Data on Sm12Al5Fe14 by Materials Project

description: Sm12Fe14Al5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to one Sm, five Fe, and three Al atoms. The Sm–Sm bond length is 3.59 Å. There are a spread of Sm–Fe bond distances ranging from 2.82–3.79 Å. There are two shorter (2.87 Å) and one longer (3.50 Å) Sm–Al bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to one Sm, five Fe, and three Al atoms. The Sm–Sm bond length is 3.61 Å. There are a spread of Sm–Fe bond distances ranging from 2.82–3.80 Å. There are a spread of Sm–Al bond distances ranging from 2.86–3.50 Å. In the third Sm site, Sm is bonded in a 7-coordinate geometry to two Sm, five Fe, and three Al atoms. There are one shorter (3.53 Å) and one longer (3.56 Å) Sm–Sm bond lengths. There are a spread of Sm–Fe bond distances ranging from 2.83–3.84 Å. There are two shorter (2.87 Å) and one longer (3.47 Å) Sm–Al bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to five Sm, six Fe, and three Al atoms. There are a spread of Sm–Sm bond distances ranging from 3.21–3.60 Å. There are a spread of Sm–Fe bond distances ranging from 3.09–3.47 Å. There are a spread of Sm–Al bond distances ranging from 3.00–3.40 Å. In the fifth Sm site, Sm is bonded in a 1-coordinate geometry to two Sm, six Fe, and three Al atoms. The Sm–Sm bond length is 3.59 Å. There are a spread of Sm–Fe bond distances ranging from 3.11–3.44 Å. There are a spread of Sm–Al bond distances ranging from 2.99–3.39 Å. In the sixth Sm site, Sm is bonded in a 1-coordinate geometry to five Sm, six Fe, and three Al atoms. The Sm–Sm bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 3.13–3.44 Å. There are a spread of Sm–Al bond distances ranging from 3.01–3.40 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent AlSm9Fe3 cuboctahedra and faces with eight FeSm5AlFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.59 Å. In the second Fe site, Fe is bonded to five Sm, six Fe, and one Al atom to form distorted FeSm5AlFe6 cuboctahedra that share corners with two FeSm5AlFe6 cuboctahedra, corners with two AlSm6 octahedra, edges with two equivalent FeSm5AlFe6 cuboctahedra, edges with two AlSm6 octahedra, faces with three equivalent AlSm9Fe3 cuboctahedra, and faces with eight FeFe12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. The Fe–Al bond length is 2.94 Å. In the third Fe site, Fe is bonded to five Sm, six Fe, and one Al atom to form distorted FeSm5AlFe6 cuboctahedra that share corners with two FeSm5AlFe6 cuboctahedra, corners with two AlSm6 octahedra, edges with two equivalent FeSm5AlFe6 cuboctahedra, edges with two AlSm6 octahedra, faces with three equivalent AlSm9Fe3 cuboctahedra, and faces with eight FeFe12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–Al bond length is 2.96 Å. In the fourth Fe site, Fe is bonded to five Sm, six Fe, and one Al atom to form distorted FeSm5AlFe6 cuboctahedra that share corners with two FeSm5AlFe6 cuboctahedra, corners with two AlSm6 octahedra, edges with two equivalent FeSm5AlFe6 cuboctahedra, edges with two AlSm6 octahedra, faces with three equivalent AlSm9Fe3 cuboctahedra, and faces with eight FeFe12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are one shorter (2.41 Å) and two longer (2.75 Å) Fe–Fe bond lengths. The Fe–Al bond length is 2.99 Å. In the fifth Fe site, Fe is bonded to six Sm and six Fe atoms to form distorted FeSm6Fe6 cuboctahedra that share corners with six FeSm5AlFe6 cuboctahedra, corners with six equivalent AlSm9Fe3 cuboctahedra, edges with six AlSm6 octahedra, and faces with eight FeFe12 cuboctahedra. There are four shorter (2.88 Å) and two longer (2.97 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to five Sm and seven Fe atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to five Sm and seven Fe atoms. The Fe–Fe bond length is 2.56 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to five Sm and seven Fe atoms. There are four inequivalent Al sites. In the first Al site, Al is bonded to nine Sm and three Fe atoms to form distorted AlSm9Fe3 cuboctahedra that share corners with six FeFe12 cuboctahedra, corners with three AlSm6 octahedra, edges with three equivalent AlSm9Fe3 cuboctahedra, faces with nine FeSm5AlFe6 cuboctahedra, and faces with three AlSm6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. In the second Al site, Al is bonded to six Sm atoms to form distorted AlSm6 octahedra that share corners with two equivalent AlSm9Fe3 cuboctahedra, corners with four FeSm5AlFe6 cuboctahedra, corners with four AlSm6 octahedra, edges with six FeSm6Fe6 cuboctahedra, and faces with two equivalent AlSm9Fe3 cuboctahedra. The corner-sharing octahedra tilt angles range from 70–71°. In the third Al site, Al is bonded to six Sm atoms to form distorted AlSm6 octahedra that share corners with two equivalent AlSm9Fe3 cuboctahedra, corners with four FeSm5AlFe6 cuboctahedra, corners with four AlSm6 octahedra, edges with six FeSm6Fe6 cuboctahedra, and faces with two equivalent AlSm9Fe3 cuboctahedra. The corner-sharing octahedral tilt angles are 70°. In the fourth Al site, Al is bonded to six Sm atoms to form distorted AlSm6 octahedra that share corners with two equivalent AlSm9Fe3 cuboctahedra, corners with four FeSm5AlFe6 cuboctahedra, corners with four AlSm6 octahedra, edges with six FeSm6Fe6 cuboctahedra, and faces with two equivalent AlSm9Fe3 cuboctahedra. The corner-sharing octahedra tilt angles range from 70–71°.