Materials Data on SmAlNi by Materials Project

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

DOI:https://doi.org/10.17188/1688967· OSTI ID:1688967

SmNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, five Ni, and seven Al atoms. There are a spread of Sm–Sm bond distances ranging from 3.14–3.71 Å. There are a spread of Sm–Ni bond distances ranging from 2.95–3.15 Å. There are a spread of Sm–Al bond distances ranging from 3.17–3.32 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Ni, and five Al atoms. There are one shorter (3.21 Å) and two longer (3.31 Å) Sm–Sm bond lengths. There are a spread of Sm–Ni bond distances ranging from 3.01–3.24 Å. There are a spread of Sm–Al bond distances ranging from 3.18–3.20 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Ni, and five Al atoms. There are one shorter (3.14 Å) and two longer (3.31 Å) Sm–Sm bond lengths. There are a spread of Sm–Ni bond distances ranging from 3.01–3.24 Å. There are a spread of Sm–Al bond distances ranging from 3.18–3.20 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, five Ni, and seven Al atoms. There are a spread of Sm–Ni bond distances ranging from 2.95–3.15 Å. There are a spread of Sm–Al bond distances ranging from 3.17–3.32 Å. In the fifth Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, five Ni, and seven Al atoms. The Sm–Sm bond length is 3.71 Å. There are a spread of Sm–Ni bond distances ranging from 2.95–3.15 Å. There are a spread of Sm–Al bond distances ranging from 3.17–3.32 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sm, four Ni, and two equivalent Al atoms to form distorted NiSm6Al2Ni4 cuboctahedra that share corners with four equivalent NiSm6Al2Ni4 cuboctahedra, corners with ten AlSm6Al4Ni2 cuboctahedra, edges with two equivalent NiSm6Al2Ni4 cuboctahedra, edges with four equivalent AlSm6Al4Ni2 cuboctahedra, faces with four equivalent NiSm6Al2Ni4 cuboctahedra, and faces with eight AlSm6Al4Ni2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.65–2.86 Å. There are one shorter (2.47 Å) and one longer (2.89 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Sm, two equivalent Ni, and four Al atoms. There are one shorter (2.57 Å) and three longer (2.58 Å) Ni–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Sm, two equivalent Ni, and four equivalent Al atoms to form distorted AlSm6Al4Ni2 cuboctahedra that share corners with six AlSm6Al4Ni2 cuboctahedra, corners with eight equivalent NiSm6Al2Ni4 cuboctahedra, edges with six AlSm6Al4Ni2 cuboctahedra, faces with four equivalent NiSm6Al2Ni4 cuboctahedra, and faces with eight equivalent AlSm6Al4Ni2 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.72 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Sm, two equivalent Ni, and four Al atoms to form distorted AlSm6Al4Ni2 cuboctahedra that share corners with six equivalent NiSm6Al2Ni4 cuboctahedra, corners with eight AlSm6Al4Ni2 cuboctahedra, edges with two equivalent AlSm6Al4Ni2 cuboctahedra, edges with four equivalent NiSm6Al2Ni4 cuboctahedra, faces with two equivalent NiSm6Al2Ni4 cuboctahedra, and faces with ten AlSm6Al4Ni2 cuboctahedra. There are one shorter (2.70 Å) and one longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Sm and six Ni atoms to form distorted AlSm6Ni6 cuboctahedra that share corners with fourteen AlSm6Al4Ni2 cuboctahedra, edges with six AlSm6Al4Ni2 cuboctahedra, faces with four equivalent AlSm6Al4Ni2 cuboctahedra, and faces with eight equivalent NiSm6Al2Ni4 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: 1688967
• Report Number(s): mp-1219133
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ni-Sm
SmAlNi
crystal structure