Materials Data on Sm2Ga2Fe15 by Materials Project

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

DOI:https://doi.org/10.17188/1692601· OSTI ID:1692601

Sm2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 3.03–3.34 Å. The Sm–Ga bond length is 3.06 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with fourteen FeSm2Ga2Fe8 cuboctahedra, edges with six equivalent FeSm3GaFe8 cuboctahedra, and faces with ten FeSm2Ga2Fe8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, eight Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.65 Å. Both Fe–Ga bond lengths are 2.81 Å. In the third Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Ga atom to form a mixture of face, edge, and corner-sharing FeSm3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å.

• 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: 1692601
• Report Number(s): mp-1188910
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ga-Sm
Sm2Ga2Fe15
crystal structure