Materials Data on Sm4Fe27Co7C2 by Materials Project

Abstract

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.