Materials Data on Sm4Ga3Fe31 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1713883· OSTI ID:1713883

Sm4Fe31Ga3 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 1-coordinate geometry to seventeen Fe and two Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.38 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.32 Å. The Sm–Ga bond length is 3.12 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.32 Å. There are a spread of Sm–Ga bond distances ranging from 3.18–3.30 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.37 Å. There are a spread of Sm–Ga bond distances ranging from 3.19–3.25 Å. 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 2.38–2.76 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 2.40–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, twelve Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. The Fe–Ga bond length is 2.68 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. Both Fe–Ga bond lengths are 2.68 Å. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. The Fe–Ga bond length is 2.65 Å. In the sixth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with three FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. The Fe–Ga bond length is 2.59 Å. In the eighth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, edges with five FeSm3Fe9 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–Ga bond length is 2.59 Å. In the ninth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with nineteen FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with four GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. There are one shorter (2.59 Å) and one longer (2.65 Å) Fe–Ga bond lengths. In the tenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.68 Å. The Fe–Ga bond length is 2.66 Å. In the eleventh Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. The Fe–Ga bond length is 2.59 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with nineteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with three FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.66 Å. The Fe–Ga bond length is 2.65 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–Ga bond length is 2.66 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. The Fe–Ga bond length is 2.59 Å. In the sixteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with four GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. There are one shorter (2.59 Å) and one longer (2.63 Å) Fe–Ga bond lengths. In the seventeenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with seventeen FeSm3GaFe8 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2GaFe9 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.50 Å. In the eighteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with nineteen FeSm3Fe9 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are two shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.50 Å. In the nineteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with twenty FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.47 Å) Fe–Fe bond lengths. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Ga bond lengths. In the twentieth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with eighteen FeSm3Fe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.48 Å. The Fe–Ga bond length is 2.49 Å. In the twenty-first Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with sixteen FeSm3GaFe8 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. In the twenty-second Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with nineteen FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. The Fe–Ga bond length is 2.50 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-one FeSm2Fe10 cuboctahedra, edges with three GaSm3Fe9 cuboctahedra, edges with six FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-two FeSm2GaFe9 cuboctahedra, edges with three GaSm3Fe9 cuboctahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with seventeen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. The Fe–Ga bond length is 2.54 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2Fe10 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form Fe

• 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: 1713883
• Report Number(s): mp-1219432
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ga-Sm
Sm4Ga3Fe31
crystal structure