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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmYFe17 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmYFe4 by Materials Project

SmYFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Fe atoms. All Sm–Y bond lengths are 3.20 Å. All Sm–Fe bond lengths are 3.06 Å. Y is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Fe atoms. All Y–Fe bond lengths are 3.06 Å. Fe is bonded to three equivalent Sm, three equivalent Y, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Y3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY3Fe34 by Materials Project

SmY3Fe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.22 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.20 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.28 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Fe sites. In the first 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 2.36–2.79 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the third 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 2.46–2.62 Å. In the fourth Fe site, Fe is bonded to one Sm, two Y, and nine Fe atoms to form FeSmY2Fe9 cuboctahedra that share corners with fifteen FeSmY2Fe9 cuboctahedra, edges with eight FeY3Fe9 cuboctahedra, and faces with ten FeSmY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the fifth Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY3Fe9 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Sm, one Y, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmYFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.58 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗