Materials Data on Sm4Cr3Fe31 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704426· OSTI ID:1704426

Sm4Cr3Fe31 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 6-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.28 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.16 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. In the fourth Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.16 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.30 Å. 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 2.21 Å. There are a spread of Cr–Fe bond distances ranging from 2.61–2.71 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 2.59–2.72 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 2.30–2.76 Å. There are nineteen inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the second Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.45 Å. 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 sixteen FeSm2Cr2Fe8 cuboctahedra, edges with eight FeSm2Cr2Fe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. In the fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. There are five shorter (2.42 Å) and three longer (2.43 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the sixth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. In the seventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with twenty-one FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.61 Å. In the eighth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with seventeen FeSm2Cr2Fe8 cuboctahedra, edges with eight FeSm2CrFe9 cuboctahedra, and faces with twenty FeSm2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.63 Å. In the ninth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.64 Å. In the tenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the eleventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.64 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are two shorter (2.50 Å) and one longer (2.75 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the fifteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. The Fe–Fe bond length is 2.48 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are one shorter (2.48 Å) and one longer (2.75 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are one shorter (2.49 Å) and one longer (2.72 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. The Fe–Fe bond length is 2.47 Å. In the nineteenth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Cr, and twelve Fe atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1704426
• Report Number(s): mp-1219348
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Fe-Sm
Sm4Cr3Fe31
crystal structure