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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Fe17 by Materials Project

Sm2Fe17 crystallizes in the trigonal R-3m 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 3.04–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm2Fe10 cuboctahedra, edges with six equivalent FeSm3Fe9 cuboctahedra, and faces with ten FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. In the third Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFe5 by Materials Project

Fe5Sm crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.22 Å) Sm–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Fe atoms. All Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded to four equivalent Sm and eight Fe atoms to form a mixture of edge, face, and corner-sharing FeSm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFe2 by Materials Project

SmFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Sm–Fe bond lengths are 3.06 Å. Fe is bonded to six equivalent Sm and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeSm6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Fe23 by Materials Project

Sm6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.92–3.07 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.61 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. In the third Fe site, Fe is bonded to four equivalent Sm and eight Fe atoms to form a mixture of corner and face-sharing FeSm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Sm and ten Fe atoms. All Fe–Fe bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗