Materials Data on SmErFe17C2 by Materials Project

Abstract

ErSmFe17C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.39 Å. Both Er–C bond lengths are 2.48 Å. Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.36 Å. Both Sm–C bond lengths are 2.56 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.77 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.56 Å. The Fe–C bond length is 1.86 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.57 Å. The Fe–C bond length is 1.86 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.48 Å) and one longer (2.53 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the seventh Fe site, Fe is bonded to one Er, two equivalent Sm, and nine Fe atoms to form FeSm2ErFe9 cuboctahedra that share corners with nine FeSm2ErFe9 cuboctahedra, corners with four equivalent CSmErFe4 octahedra, edges with four FeSmEr2Fe9 cuboctahedra, faces with four FeSmEr2Fe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.48 Å) and two longer (2.53 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.92 Å. In the ninth Fe site, Fe is bonded to two equivalent Er, one Sm, and nine Fe atoms to form distorted FeSmEr2Fe9 cuboctahedra that share corners with nine FeSm2ErFe9 cuboctahedra, corners with four equivalent CSmErFe4 octahedra, edges with four FeSm2ErFe9 cuboctahedra, faces with four FeSm2ErFe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. Both Fe–Fe bond lengths are 2.46 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form FeSmErFe10 cuboctahedra that share corners with six FeSm2ErFe9 cuboctahedra, corners with two equivalent CSmErFe4 octahedra, edges with two FeSm2ErFe9 cuboctahedra, faces with six FeSm2ErFe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the eleventh Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form distorted FeSmErFe10 cuboctahedra that share corners with ten FeSm2ErFe9 cuboctahedra, edges with two FeSmEr2Fe9 cuboctahedra, faces with six FeSm2ErFe9 cuboctahedra, and faces with four equivalent CSmErFe4 octahedra. C is bonded to one Er, one Sm, and four Fe atoms to form CSmErFe4 octahedra that share corners with six FeSm2ErFe9 cuboctahedra, corners with two equivalent CSmErFe4 octahedra, and faces with six FeSmEr2Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.