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Title: Materials Data on YAlNi by Materials Project

Abstract

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–Nimore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1216089
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YAlNi; Al-Ni-Y
OSTI Identifier:
1695204
DOI:
https://doi.org/10.17188/1695204

Citation Formats

The Materials Project. Materials Data on YAlNi by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695204.
The Materials Project. Materials Data on YAlNi by Materials Project. United States. doi:https://doi.org/10.17188/1695204
The Materials Project. 2019. "Materials Data on YAlNi by Materials Project". United States. doi:https://doi.org/10.17188/1695204. https://www.osti.gov/servlets/purl/1695204. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1695204,
title = {Materials Data on YAlNi by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1695204},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}