Materials Data on SmAlFe by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1663992· OSTI ID:1663992

SmFeAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Fe, and five Al atoms. There are a spread of Sm–Sm bond distances ranging from 3.25–3.33 Å. There are a spread of Sm–Fe bond distances ranging from 3.13–3.23 Å. All Sm–Al bond lengths are 3.18 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Sm, five Fe, and seven Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.08–3.32 Å. There are a spread of Sm–Al bond distances ranging from 3.11–3.27 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sm, two equivalent Fe, and four Al atoms to form FeSm6Al4Fe2 cuboctahedra that share corners with four equivalent FeSm6Al2Fe4 cuboctahedra, corners with eight AlSm6Fe6 cuboctahedra, edges with six equivalent FeSm6Al4Fe2 cuboctahedra, faces with eight FeSm6Al4Fe2 cuboctahedra, and faces with twelve AlSm6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Al bond distances ranging from 2.62–2.78 Å. In the second Fe site, Fe is bonded to six Sm, four Fe, and two equivalent Al atoms to form FeSm6Al2Fe4 cuboctahedra that share corners with eight FeSm6Al4Fe2 cuboctahedra, corners with ten AlSm6Al4Fe2 cuboctahedra, edges with two equivalent FeSm6Al2Fe4 cuboctahedra, edges with four equivalent AlSm6Al4Fe2 cuboctahedra, faces with eight AlSm6Fe6 cuboctahedra, and faces with ten FeSm6Al4Fe2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.83 Å) Fe–Fe bond lengths. There are one shorter (2.63 Å) and one longer (2.86 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Sm and six Fe atoms to form AlSm6Fe6 cuboctahedra that share corners with four equivalent FeSm6Al4Fe2 cuboctahedra, corners with fourteen AlSm6Fe6 cuboctahedra, edges with six AlSm6Fe6 cuboctahedra, faces with four equivalent AlSm6Al4Fe2 cuboctahedra, and faces with fourteen FeSm6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Sm, two equivalent Fe, and four Al atoms to form AlSm6Al4Fe2 cuboctahedra that share corners with eight AlSm6Fe6 cuboctahedra, corners with ten FeSm6Al4Fe2 cuboctahedra, edges with two equivalent AlSm6Al4Fe2 cuboctahedra, edges with four equivalent FeSm6Al2Fe4 cuboctahedra, faces with eight FeSm6Al4Fe2 cuboctahedra, and faces with ten AlSm6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.81 Å. In the third Al site, Al is bonded to six Sm, two equivalent Fe, and four equivalent Al atoms to form AlSm6Al4Fe2 cuboctahedra that share corners with six AlSm6Fe6 cuboctahedra, corners with twelve FeSm6Al4Fe2 cuboctahedra, edges with six AlSm6Fe6 cuboctahedra, faces with eight equivalent AlSm6Al4Fe2 cuboctahedra, and faces with ten FeSm6Al4Fe2 cuboctahedra.

• 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: 1663992
• Report Number(s): mp-1219102
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-Sm
SmAlFe
crystal structure