Materials Data on Sm2CrFe16 by Materials Project

Abstract

Sm2CrFe16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.31 Å. Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.31–2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the second Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with fourteen FeSm3CrFe8 cuboctahedra, edges with six FeSm3CrFe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the third Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with fifteen FeSm2CrFe9 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2CrFe9 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Cr, and twelve Fe atoms.