Materials Data on Sm2Al2Fe15C by Materials Project

Abstract

Sm2Fe15Al2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to eleven Fe, one Al, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.02–3.34 Å. The Sm–Al bond length is 3.09 Å. The Sm–C bond length is 2.56 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Al, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.60 Å. The Fe–Al bond length is 2.62 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Al atom to form distorted FeSm3AlFe8 cuboctahedra that share corners with eight FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3AlFe8 cuboctahedra, faces with five FeSm3AlFe8 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.70 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Al atoms to form distorted FeSm2Al2Fe8 cuboctahedra that share corners with four equivalent FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm3AlFe8 cuboctahedra, and faces with four equivalent FeSm3AlFe8 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe and two equivalent Al atoms. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Al, and one C atom. Both Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.77 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Sm, eight Fe, and two equivalent Al atoms. The Fe–Fe bond length is 2.45 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Fe–Al bond lengths. Al is bonded in a 6-coordinate geometry to one Sm, twelve Fe, and one Al atom. The Al–Al bond length is 2.60 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3AlFe8 cuboctahedra and faces with four equivalent FeSm3AlFe8 cuboctahedra.