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DOE OSTI2020

Materials Data on Sm2Fe15Co2C3 by Materials Project

Sm2Fe15Co2C3 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 trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.12–3.37 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) Sm–C bond lengths. In the second Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are one shorter (3.13 Å) and three longer (3.36 Å) Sm–Fe bond lengths. There are two shorter (2.51 Å) and one longer (2.52 Å) Sm–C bond lengths. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two equivalent CSm2Fe3Co octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. The Fe–Co bond length is 2.47 Å. In the fifth Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share corners with four equivalent FeSm2Fe9Co cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with four equivalent FeSm2Fe9Co cuboctahedra, and faces with four equivalent CSm2Fe3Co octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.49 Å) and two longer (2.67 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.47 Å. In the sixth 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 2.37–2.66 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two equivalent Co atoms. The Fe–Fe bond length is 2.66 Å. Both Fe–Co bond lengths are 2.65 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. There are two inequivalent C sites. In the first C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two equivalent FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe3Co octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe8Co2 cuboctahedra, corners with four equivalent CSm2Fe3Co octahedra, and faces with four equivalent FeSm2Fe9Co cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe31(CoC2)3 by Materials Project

Sm4Fe31(CoC2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.10–3.36 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Sm–C bond lengths. In the second Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.11–3.36 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.14–3.37 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) Sm–C bond lengths. In the fourth Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.12–3.36 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) Sm–C bond lengths. There are thirty-one 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 2.38–2.75 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 2.38–2.75 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.66–2.75 Å. The Fe–Co bond length is 2.65 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.66–2.73 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe8Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. The Fe–Co bond length is 2.47 Å. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe8Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe8Co2 cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. The Fe–Co bond length is 2.47 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. Both Fe–Co bond lengths are 2.47 Å. In the eighth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. The Fe–Co bond length is 2.47 Å. In the ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe3Co octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.45 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe3Co octahedra, faces with four FeSm2Fe8Co2 cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. The Fe–Co bond length is 2.47 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-seventh Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the twenty-eighth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. In the thirty-first Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. In the second Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. In the third Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.87 Å. There are six 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 two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the second C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe8Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe8Co2 cuboctahedra, corners with four CSm2Fe3Co octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the fifth C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the sixth C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe5Co12C by Materials Project

Sm2Fe5Co12C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to four Fe, ten Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.07–3.33 Å. There are a spread of Sm–Co bond distances ranging from 2.99–3.28 Å. The Sm–C bond length is 2.54 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Sm, four Fe, and nine Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. There are a spread of Fe–Co bond distances ranging from 2.62–2.69 Å. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent Fe, and eight Co atoms to form distorted FeSm2Fe2Co8 cuboctahedra that share corners with four equivalent FeSm2Fe2Co8 cuboctahedra, corners with four equivalent CoSm3Fe3Co6 cuboctahedra, corners with two equivalent CSm2Co4 octahedra, edges with four equivalent CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2Fe2Co8 cuboctahedra, and faces with four equivalent CoSm3Fe3Co6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.39 Å) and four longer (2.43 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Fe, and eight Co atoms to form distorted FeSm2Fe2Co8 cuboctahedra that share corners with four FeSm2Fe2Co8 cuboctahedra, corners with eight equivalent CoSm3Fe3Co6 cuboctahedra, edges with four equivalent CoSm3Fe3Co6 cuboctahedra, faces with four FeSm2Fe2Co8 cuboctahedra, faces with four equivalent CoSm3Fe3Co6 cuboctahedra, and faces with two equivalent CSm2Co4 octahedra. There are a spread of Fe–Co bond distances ranging from 2.39–2.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to three Fe, four Co, and one C atom. All Co–Co bond lengths are 2.56 Å. The Co–C bond length is 1.84 Å. In the second Co site, Co is bonded to three equivalent Sm, three Fe, and six Co atoms to form distorted CoSm3Fe3Co6 cuboctahedra that share corners with five FeSm2Fe2Co8 cuboctahedra, corners with seven equivalent CoSm3Fe3Co6 cuboctahedra, corners with two equivalent CSm2Co4 octahedra, edges with three FeSm2Fe2Co8 cuboctahedra, edges with three equivalent CoSm3Fe3Co6 cuboctahedra, faces with three FeSm2Fe2Co8 cuboctahedra, faces with four equivalent CoSm3Fe3Co6 cuboctahedra, and a faceface with one CSm2Co4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Co–Co bond distances ranging from 2.49–2.66 Å. In the third Co site, Co is bonded in a single-bond geometry to four Fe, four Co, and one C atom. Both Co–Co bond lengths are 2.41 Å. The Co–C bond length is 1.86 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four Fe, and six Co atoms. The Co–Co bond length is 2.41 Å. C is bonded to two equivalent Sm and four Co atoms to form CSm2Co4 octahedra that share corners with two equivalent FeSm2Fe2Co8 cuboctahedra, corners with eight equivalent CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2Fe2Co8 cuboctahedra, and faces with four equivalent CoSm3Fe3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe27Co7C2 by Materials Project

Sm4Fe27Co7C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted single-bond geometry to ten Fe, four Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.32 Å. There are a spread of Sm–Co bond distances ranging from 3.07–3.34 Å. The Sm–C bond length is 2.55 Å. In the second Sm site, Sm is bonded in a distorted single-bond geometry to eleven Fe, three Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.31 Å. There are one shorter (3.27 Å) and two longer (3.34 Å) Sm–Co bond lengths. The Sm–C bond length is 2.56 Å. In the third Sm site, Sm is bonded in a distorted single-bond geometry to eleven Fe, three Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.30 Å. There are one shorter (3.27 Å) and two longer (3.34 Å) Sm–Co bond lengths. The Sm–C bond length is 2.56 Å. In the fourth Sm site, Sm is bonded in a distorted single-bond geometry to eleven Fe, three Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.30 Å. There are one shorter (3.27 Å) and two longer (3.34 Å) Sm–Co bond lengths. The Sm–C bond length is 2.55 Å. There are seventeen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe, two equivalent Co, and one C atom. There are four shorter (2.55 Å) and one longer (2.67 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.48 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe, two equivalent Co, and one C atom. There are four shorter (2.56 Å) and one longer (2.66 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.47 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form distorted FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe10 cuboctahedra, faces with three CoSm2Fe10 cuboctahedra, faces with four FeSm3Fe7Co2 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 2.54–2.67 Å. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form distorted FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe10 cuboctahedra, faces with three CoSm2Fe9Co cuboctahedra, faces with four FeSm3Fe7Co2 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 2.54–2.67 Å. Both Fe–Co bond lengths are 2.47 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe, two equivalent Co, and one C atom. There are two shorter (2.56 Å) and one longer (2.66 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.48 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to four Fe, three Co, and one C atom. Both Fe–Fe bond lengths are 2.55 Å. There are two shorter (2.47 Å) and one longer (2.64 Å) Fe–Co bond lengths. The Fe–C bond length is 1.92 Å. In the seventh Fe site, Fe is bonded to three Sm, six Fe, and three Co atoms to form distorted FeSm3Fe6Co3 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe9Co cuboctahedra, faces with three CoSm2Fe9Co cuboctahedra, faces with four FeSm3Fe7Co2 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 2.53–2.67 Å. There are a spread of Fe–Co bond distances ranging from 2.46–2.63 Å. In the eighth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form distorted FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe10 cuboctahedra, faces with three CoSm2Fe10 cuboctahedra, faces with four FeSm3Fe7Co2 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 2.54–2.67 Å. Both Fe–Co bond lengths are 2.47 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Co, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.74 Å. Both Fe–Co bond lengths are 2.44 Å. The Fe–C bond length is 1.85 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to five Fe, three Co, and one C atom. There are two shorter (2.47 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are two shorter (2.44 Å) and one longer (2.74 Å) Fe–Co bond lengths. The Fe–C bond length is 1.84 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.75 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Co bond lengths. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Co atoms. There are one shorter (2.49 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.73 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Co atoms. There are one shorter (2.50 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.75 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.75 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Co bond lengths. In the fifteenth Fe site, Fe is bonded in a 5-coordinate geometry to one Sm, ten Fe, and three Co atoms. The Fe–Fe bond length is 2.36 Å. All Fe–Co bond lengths are 2.64 Å. In the sixteenth Fe site, Fe is bonded in a 5-coordinate geometry to one Sm, ten Fe, and three Co atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Fe–Co bond lengths. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, nine Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.33–2.66 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two Sm, nine Fe, and one Co atom to form distorted CoSm2Fe9Co cuboctahedra that share corners with four FeSm3Fe7Co2 cuboctahedra, corners with four CoSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and faces with four CoSm2Fe9Co cuboctahedra. The corner-sharing octahedral tilt angles are 45°. The Co–Co bond length is 2.63 Å. In the second Co site, Co is bonded to two Sm and ten Fe atoms to form distorted CoSm2Fe10 cuboctahedra that share corners with four FeSm3Fe7Co2 cuboctahedra, corners with four CoSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and faces with four CoSm2Fe9Co cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the third Co site, Co is bonded to two Sm and ten Fe atoms to form distorted CoSm2Fe10 cuboctahedra that share corners with four CoSm2Fe10 cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, faces with four CoSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. In the fourth Co site, Co is bonded to two Sm, nine Fe, and one Co atom to form distorted CoSm2Fe9Co cuboctahedra that share corners with four CoSm2Fe9Co cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, faces with four CoSm2Fe9Co cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The Co–Co bond length is 2.65 Å. In the fifth Co site, Co is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three Co atoms. 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 two CoSm2Fe9Co cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and faces with four equivalent CoSm2Fe10 cuboctahedra. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two CoSm2Fe9Co cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe6Co3 cuboctahedra, and faces with four equivalent CoSm2Fe9Co cuboctahedra.

36 MATERIALS SCIENCE↗