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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Fe17C3 by Materials Project

Sm2Fe17C3 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 C atoms. There are one shorter (3.11 Å) and three longer (3.35 Å) Sm–Fe bond lengths. All Sm–C 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 distorted FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.74 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 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 2.37 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFeC2 by Materials Project

SmFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.68 Å) and four longer (2.77 Å) Sm–C bond lengths. Fe3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Fe–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Sm3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17C by Materials Project

Sm2Fe17C 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 C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.33 Å. The Sm–C bond length is 2.55 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with seventeen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3Fe9 cuboctahedra, faces with fourteen FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the third 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 2.39–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with twelve FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with eight FeSm2Fe10 cuboctahedra, and faces with twelve FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.43 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eighteen FeSm3Fe9 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, faces with fourteen FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. All Fe–Fe bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.85 Å. In the seventh Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with sixteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with fifteen FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. The Fe–Fe bond length is 2.49 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, and faces with eight FeSm3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17C2 by Materials Project

Sm2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.38 Å. Both Sm–C bond lengths are 2.54 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.91 Å. In the third 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 2.38–2.75 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two equivalent FeSm3Fe9 cuboctahedra, faces with ten FeSm3Fe9 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. All Fe–Fe bond lengths are 2.44 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.44 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two equivalent CSm2Fe4 octahedra, and faces with nine FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. Both Fe–Fe bond lengths are 2.48 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–C bond length is 1.86 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe34C3 by Materials Project

Sm4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.41 Å. Both Sm–C bond lengths are 2.55 Å. In the second Sm site, Sm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.34 Å. The Sm–C bond length is 2.56 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3Fe9 cuboctahedra, faces with ten FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the fifth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with twelve FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 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 thirteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with six FeSm3Fe9 cuboctahedra, faces with eleven FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the seventh 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 2.38–2.77 Å. In the eighth 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 2.63–2.76 Å. In the ninth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with six FeSm3Fe9 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, a cornercorner with one CSm2Fe4 octahedra, edges with five FeSm3Fe9 cuboctahedra, faces with nine FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.45 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fifteen FeSm3Fe9 cuboctahedra, edges with three FeSm3Fe9 cuboctahedra, faces with eleven FeSm3Fe9 cuboctahedra, and faces with three CSm2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.44 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.47 Å) and one longer (2.49 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.87 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.48 Å. The Fe–C bond length is 1.87 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.87 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with nine FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. In the eighteenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with twelve FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with twelve FeSm3Fe9 cuboctahedra, a cornercorner with one CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with seven FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe14C by Materials Project

Sm2Fe14C 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 10-coordinate geometry to sixteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.22 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.36 Å. The Sm–C bond length is 2.84 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 2.37–2.62 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 2.51 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Sm, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.80 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 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 2.63–2.75 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Sm, seven Fe, and one C atom. The Fe–Fe bond length is 2.58 Å. The Fe–C bond length is 2.00 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. C is bonded in a 6-coordinate geometry to one Sm and six Fe atoms.

36 MATERIALS SCIENCE↗