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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Ga2Fe15C by Materials Project

Sm2Fe15Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to thirteen Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.38 Å. The Sm–Ga bond length is 3.06 Å. The Sm–C bond length is 2.55 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.59 Å. The Fe–Ga bond length is 2.64 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with seventeen FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with fourteen FeSm3GaFe8 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. The Fe–Ga bond length is 2.64 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Ga, and one C atom. There are two shorter (2.46 Å) and two longer (2.49 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.80 Å. The Fe–C bond length is 1.84 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with sixteen FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3GaFe8 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with fifteen FeSm3GaFe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two shorter (2.46 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form FeSm2Ga2Fe8 cuboctahedra that share corners with twelve FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with eight FeSm3GaFe8 cuboctahedra, and faces with twelve FeSm3GaFe8 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Ga bond lengths are 2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with eighteen FeSm3GaFe8 cuboctahedra, edges with six FeSm3GaFe8 cuboctahedra, faces with fourteen FeSm3GaFe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. Both Fe–Ga bond lengths are 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.59 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eighteen FeSm3GaFe8 cuboctahedra, edges with four equivalent FeSm2Ga2Fe8 cuboctahedra, and faces with eight FeSm3GaFe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga3(Fe7C)2 by Materials Project

Sm2Fe14Ga3C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.33 Å. There are two shorter (3.32 Å) and one longer (3.40 Å) Sm–Ga bond lengths. Both Sm–C bond lengths are 2.54 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.75 Å. There are one shorter (2.66 Å) and two longer (2.68 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Sm, seven Fe, and two equivalent Ga atoms to form FeSm3Ga2Fe7 cuboctahedra that share corners with four equivalent FeSm3Ga2Fe7 cuboctahedra, corners with five GaSm2Fe10 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, an edgeedge with one FeSm3Ga2Fe7 cuboctahedra, edges with three GaSm2Fe10 cuboctahedra, a faceface with one FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm2Fe10 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 2.54–2.66 Å. Both Fe–Ga bond lengths are 2.50 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.58 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. Both Fe–Ga bond lengths are 2.44 Å. The Fe–C bond length is 1.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm and ten Fe atoms to form distorted GaSm2Fe10 cuboctahedra that share corners with four equivalent GaSm2Fe10 cuboctahedra, corners with six equivalent FeSm3Ga2Fe7 cuboctahedra, edges with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with four equivalent GaSm2Fe10 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Sm and ten Fe atoms to form distorted GaSm2Fe10 cuboctahedra that share corners with two equivalent FeSm3Ga2Fe7 cuboctahedra, corners with four GaSm2Fe10 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with four GaSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent GaSm2Fe10 cuboctahedra, corners with four equivalent FeSm3Ga2Fe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with two equivalent FeSm3Ga2Fe7 cuboctahedra, and faces with four GaSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga2(Fe5C)3 by Materials Project

Sm2Ga2(Fe5C)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to three equivalent Fe, one Ga, and three equivalent C atoms. All Sm–Fe bond lengths are 3.41 Å. The Sm–Ga bond length is 3.10 Å. All Sm–C bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with four equivalent FeSm2Ga2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with four equivalent FeSm2Ga2Fe8 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.47 Å) and four longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, two equivalent Ga, and one C atom. Both Fe–Ga bond lengths are 2.81 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, one Ga, and one C atom. The Fe–Ga bond length is 2.66 Å. The Fe–C bond length is 1.93 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent FeSm2Ga2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, and faces with four equivalent FeSm2Ga2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga2Fe15C2 by Materials Project

Sm2Fe15Ga2C2 crystallizes in the monoclinic Cm 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 equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.10–3.44 Å. Both Sm–C bond lengths are 2.52 Å. In the second Sm site, 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 3.06–3.49 Å. Both Sm–C bond lengths are 2.55 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.79 Å. Both Fe–Ga bond lengths are 2.68 Å. In the second 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 2.57–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.55 Å. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with eight FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with three FeSm2GaFe9 cuboctahedra, edges with two equivalent CSm2GaFe3 octahedra, and faces with nine FeSm2GaFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.71 Å. The Fe–Ga bond length is 2.56 Å. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with eight FeSm2GaFe9 cuboctahedra, corners with two equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–Ga bond length is 2.50 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with fourteen FeSm2GaFe9 cuboctahedra, edges with two FeSm3Ga2Fe7 cuboctahedra, faces with ten FeSm2GaFe9 cuboctahedra, and faces with four equivalent CSm2GaFe3 octahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Ga bond lengths are 2.51 Å. In the eighth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Ga atoms to form distorted FeSm3Ga2Fe7 cuboctahedra that share corners with eleven FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. Both Fe–Ga bond lengths are 2.59 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–C bond length is 1.86 Å. In the tenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.16 Å. C is bonded to two Sm, three Fe, and one Ga atom to form CSm2GaFe3 octahedra that share corners with ten FeSm2GaFe9 cuboctahedra, corners with two equivalent CSm2GaFe3 octahedra, edges with two equivalent FeSm2GaFe9 cuboctahedra, and faces with six FeSm2GaFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 62–64°.

36 MATERIALS SCIENCE↗