Materials Data on SmYFe17 by Materials Project

Abstract

SmYFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.29 Å. Y is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.03–3.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sm, one Y, and ten Fe atoms to form FeSmYFe10 cuboctahedra that share corners with fourteen FeSmY2Fe9 cuboctahedra, edges with six FeSmY2Fe9 cuboctahedra, and faces with ten FeSmYFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are one shorter (2.41 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. All Fe–Fe bond lengths are 2.64 Å. In the fifth Fe site, Fe is bonded to one Sm, two equivalent Y, and nine Fe atoms to form FeSmY2Fe9 cuboctahedra that share corners with fifteen FeSmYFe10 cuboctahedra, edges with eight FeSm2YFe9 cuboctahedra, and faces with ten FeSmYFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm, one Y, and nine Fe atoms to form FeSm2YFe9 cuboctahedra that share corners with fifteen FeSmYFe10 cuboctahedra, edges with eight FeSm2YFe9 cuboctahedra, and faces with ten FeSmYFe10 cuboctahedra.