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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmFeB4 by Materials Project

SmFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Sm–B bond distances ranging from 2.63–2.74 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.22–2.31 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sm3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.90 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Sm3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and one longer (1.73 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sm3+, two equivalent Fe3+, and three B+1.50- atoms. The B–B bond length is 1.79 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sm3+, two equivalent Fe3+, and three B+1.50- atoms. The B–B bond length is 1.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17B3 by Materials Project

Sm2Fe17B3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent B atoms. There are one shorter (3.10 Å) and three longer (3.36 Å) Sm–Fe bond lengths. All Sm–B bond lengths are 2.54 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 BSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent BSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.69 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one B atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–B bond length is 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one B atom. The Fe–Fe bond length is 2.67 Å. The Fe–B bond length is 1.97 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 2.38 Å. B is bonded to two equivalent Sm and four Fe atoms to form BSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent BSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe14B by Materials Project

Sm2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.23 Å. Both Sm–B bond lengths are 3.26 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Sm–Fe bond distances ranging from 3.05–3.36 Å. The Sm–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.64 Å. In the second Fe site, Fe is bonded to four Sm and eight Fe atoms to form a mixture of corner and face-sharing FeSm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Sm, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Sm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Sm, seven Fe, and one B atom. The Fe–Fe bond length is 2.58 Å. The Fe–B bond length is 2.08 Å. In the sixth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with fourteen FeSm2Fe10 cuboctahedra, edges with three FeSm3Fe9 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. The Fe–Fe bond length is 2.41 Å. B is bonded in a 6-coordinate geometry to three Sm and six Fe atoms.

36 MATERIALS SCIENCE↗