Materials Data on YAlNi by Materials Project

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

DOI:https://doi.org/10.17188/1695204· OSTI ID:1695204

YNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, five Ni, and seven Al atoms. There are one shorter (3.15 Å) and two longer (3.25 Å) Y–Y bond lengths. There are a spread of Y–Ni bond distances ranging from 2.95–3.11 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.23 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Y, seven Ni, and five Al atoms. The Y–Y bond length is 3.14 Å. There are a spread of Y–Ni bond distances ranging from 3.00–3.15 Å. There are a spread of Y–Al bond distances ranging from 3.12–3.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Y, four Ni, and two equivalent Al atoms to form distorted NiY6Al2Ni4 cuboctahedra that share corners with eight NiY6Al2Ni4 cuboctahedra, corners with ten AlY6Al4Ni2 cuboctahedra, edges with two equivalent NiY6Al2Ni4 cuboctahedra, edges with four equivalent AlY6Al4Ni2 cuboctahedra, faces with eight AlY6Al4Ni2 cuboctahedra, and faces with ten NiY6Al2Ni4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.62–2.77 Å. There are one shorter (2.52 Å) and one longer (2.76 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to six Y, two equivalent Ni, and four Al atoms to form distorted NiY6Al4Ni2 cuboctahedra that share corners with four equivalent NiY6Al2Ni4 cuboctahedra, corners with eight AlY6Al4Ni2 cuboctahedra, edges with six equivalent NiY6Al4Ni2 cuboctahedra, faces with eight NiY6Al2Ni4 cuboctahedra, and faces with twelve AlY6Al4Ni2 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Ni–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Y, two equivalent Ni, and four equivalent Al atoms to form distorted AlY6Al4Ni2 cuboctahedra that share corners with six AlY6Al4Ni2 cuboctahedra, corners with twelve NiY6Al2Ni4 cuboctahedra, edges with six AlY6Al4Ni2 cuboctahedra, faces with eight equivalent AlY6Al4Ni2 cuboctahedra, and faces with ten NiY6Al2Ni4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Y, two equivalent Ni, and four Al atoms to form distorted AlY6Al4Ni2 cuboctahedra that share corners with eight AlY6Al4Ni2 cuboctahedra, corners with ten NiY6Al2Ni4 cuboctahedra, edges with two equivalent AlY6Al4Ni2 cuboctahedra, edges with four equivalent NiY6Al2Ni4 cuboctahedra, faces with eight NiY6Al2Ni4 cuboctahedra, and faces with ten AlY6Al4Ni2 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Y and six Ni atoms to form distorted AlY6Ni6 cuboctahedra that share corners with four equivalent NiY6Al4Ni2 cuboctahedra, corners with fourteen AlY6Al4Ni2 cuboctahedra, edges with six AlY6Al4Ni2 cuboctahedra, faces with four equivalent AlY6Al4Ni2 cuboctahedra, and faces with fourteen NiY6Al2Ni4 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: 1695204
• Report Number(s): mp-1216089
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ni-Y
YAlNi
crystal structure