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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Fe17N3 by Materials Project

Sm2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.11 Å) and three longer (3.33 Å) Sm–Fe bond lengths. All Sm–N bond lengths are 2.51 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 four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–N bond length is 1.89 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–Fe bond length is 2.66 Å. The Fe–N bond length is 1.92 Å. 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 2.36 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFe12N by Materials Project

SmFe12N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to twelve Fe and two equivalent N atoms. There are four shorter (3.07 Å) and eight longer (3.25 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.44 Å. There are three 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 2.37–2.96 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, faces with six equivalent FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Sm and four equivalent Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17N by Materials Project

Sm2Fe17N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to fourteen Fe and one N atom. There are a spread of Sm–Fe bond distances ranging from 3.05–3.31 Å. The Sm–N bond length is 2.49 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. The Fe–N bond length is 1.87 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with sixteen FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, an edgeedge with one NSm2Fe4 octahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.74 Å. In the third Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with twelve FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with eight FeSm2Fe10 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.47 Å) and two longer (2.61 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, faces with fourteen FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one N atom. There are two shorter (2.56 Å) and one longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the sixth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with seventeen FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with seven FeSm2Fe10 cuboctahedra, faces with fourteen FeSm2Fe10 cuboctahedra, and a faceface with one NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the seventh 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. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17N2 by Materials Project

Sm2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Sm–Fe bond distances ranging from 3.08–3.37 Å. Both Sm–N bond lengths are 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two equivalent NSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–N bond length is 1.88 Å. In the third 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 two equivalent FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four equivalent NSm2Fe4 octahedra. There are four shorter (2.50 Å) and two longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fifth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are two shorter (2.57 Å) and one longer (2.67 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. The Fe–Fe bond length is 2.66 Å. The Fe–N bond length is 1.93 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗