Materials Data on Sm2Mn2Al2Fe13C by Materials Project

Abstract

Sm2Mn2Fe13Al2C crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to ten Fe, one Al, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 Å. The Sm–Al bond length is 3.07 Å. The Sm–C bond length is 2.55 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to eight Fe and two equivalent Al atoms. There are a spread of Mn–Fe bond distances ranging from 2.41–2.44 Å. Both Mn–Al bond lengths are 2.59 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to eight Fe and two equivalent Al atoms. There are four shorter (2.43 Å) and four longer (2.46 Å) Mn–Fe bond lengths. Both Mn–Al bond lengths are 2.60 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Mn, five Fe, one Al, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. The Fe–Al bond length is 2.62 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded to three equivalent Sm, one Mn, seven Fe, and one Al atom to form distorted FeSm3MnAlFe7 cuboctahedra that share corners with four equivalent FeSm3MnAlFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, an edgeedge with one FeSm3MnAlFe7 cuboctahedra, a faceface with one FeSm3MnAlFe7 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.74 Å. The Fe–Al bond length is 2.58 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm, two Mn, six Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. The Fe–Al bond length is 2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Mn, five Fe, two equivalent Al, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. There are one shorter (2.74 Å) and one longer (2.77 Å) Fe–Al bond lengths. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Sm, one Mn, seven Fe, and two equivalent Al atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.72 Å) and one longer (2.73 Å) Fe–Al bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two Mn, six Fe, and two equivalent Al atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Fe–Al bond lengths. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe and two equivalent Al atoms. Both Fe–Al bond lengths are 2.59 Å. Al is bonded in a 4-coordinate geometry to one Sm, two Mn, ten Fe, and one Al atom. The Al–Al bond length is 2.56 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with four equivalent FeSm3MnAlFe7 cuboctahedra and faces with two equivalent FeSm3MnAlFe7 cuboctahedra.