Materials Data on Sm4Cr3Fe31C4 by Materials Project

Abstract

Sm4Cr3Fe31C4 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 bent 120 degrees geometry to eight Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.39 Å. Both Sm–C bond lengths are 2.53 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.23 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.24 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. Both Sm–C bond lengths are 2.53 Å. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.43 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Sm–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.65–2.71 Å. In the second Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.65–2.71 Å. In the third Cr site, Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.32–2.75 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with seven FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. In the second Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with seven FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.44 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with six FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with six FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.47 Å. In the fifth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with fourteen FeSm2CrFe9 cuboctahedra, edges with two FeSm3CrFe8 cuboctahedra, faces with ten FeSm2Cr2Fe8 cuboctahedra, and faces with four CSm2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.47 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the seventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with nine FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.55–2.69 Å. In the eighth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, faces with seven FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Fe–Fe bond distances ranging from 2.56–2.68 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.56 Å) and one longer (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.55 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.56 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–C bond length is 1.91 Å. In the thirteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with ten FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, faces with seven FeSm2Cr2Fe8 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 2.55–2.68 Å. In the fourteenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with nine FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–Fe bond distances ranging from 2.56–2.69 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.92 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.84 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.83 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.48 Å. The Fe–C bond length is 1.85 Å. In the twenty-third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with seven FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.69 Å. In the twenty-fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–C bond length is 1.84 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. In the twenty-eighth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with seven FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. The Fe–Fe bond length is 2.69 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. There are four 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 ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Cr2Fe8 cuboctahedra, and faces with six FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with four FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Cr2Fe8 cuboctahedra, and faces with five FeSm2CrFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with five FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°.