DOI: 10.17188/1680188
title: Materials Data on Sm4Fe31(CoC2)3 by Materials Project

description: 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°.