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Title: Materials Data on SmAlNi by Materials Project

Abstract

SmNiAl 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 three equivalent Sm, five Ni, and seven Al atoms. There are two shorter (3.28 Å) and one longer (3.31 Å) Sm–Sm bond lengths. There are a spread of Sm–Ni bond distances ranging from 2.95–3.26 Å. There are a spread of Sm–Al bond distances ranging from 3.17–3.25 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Ni, and five Al atoms. The Sm–Sm bond length is 3.01 Å. There are a spread of Sm–Ni bond distances ranging from 3.07–3.15 Å. There are a spread of Sm–Al bond distances ranging from 3.10–3.23 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sm and six Al atoms to form NiSm6Al6 cuboctahedra that share corners with four equivalent AlSm6Al2Ni4 cuboctahedra, corners with fourteen NiSm6Al6 cuboctahedra, edges with six NiSm6Al6 cuboctahedra, faces with four equivalent NiSm6Al2Ni4 cuboctahedra, and faces with fourteen AlSm6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.68–2.74 Å. In the secondmore » Ni site, Ni is bonded to six Sm, four Ni, and two equivalent Al atoms to form distorted NiSm6Al2Ni4 cuboctahedra that share corners with eight NiSm6Al6 cuboctahedra, corners with ten AlSm6Al2Ni4 cuboctahedra, edges with two equivalent NiSm6Al2Ni4 cuboctahedra, edges with four equivalent AlSm6Al4Ni2 cuboctahedra, faces with eight AlSm6Al2Ni4 cuboctahedra, and faces with ten NiSm6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.66–2.76 Å. Both Ni–Al bond lengths are 2.57 Å. In the third Ni site, Ni is bonded to six Sm, four equivalent Ni, and two equivalent Al atoms to form distorted NiSm6Al2Ni4 cuboctahedra that share corners with six NiSm6Al6 cuboctahedra, corners with twelve AlSm6Al2Ni4 cuboctahedra, edges with six NiSm6Al6 cuboctahedra, faces with eight equivalent NiSm6Al2Ni4 cuboctahedra, and faces with ten AlSm6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sm, four Ni, and two equivalent Al atoms to form distorted AlSm6Al2Ni4 cuboctahedra that share corners with four equivalent AlSm6Al4Ni2 cuboctahedra, corners with eight NiSm6Al6 cuboctahedra, edges with six equivalent AlSm6Al2Ni4 cuboctahedra, faces with eight AlSm6Al2Ni4 cuboctahedra, and faces with twelve NiSm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. 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 eight AlSm6Al2Ni4 cuboctahedra, corners with ten NiSm6Al2Ni4 cuboctahedra, edges with two equivalent AlSm6Al4Ni2 cuboctahedra, edges with four equivalent NiSm6Al2Ni4 cuboctahedra, faces with eight NiSm6Al6 cuboctahedra, and faces with ten AlSm6Al2Ni4 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.77 Å) Al–Al bond lengths.« less

Publication Date:
Other Number(s):
mp-1219141
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SmAlNi; Al-Ni-Sm
OSTI Identifier:
1652656
DOI:
https://doi.org/10.17188/1652656

Citation Formats

The Materials Project. Materials Data on SmAlNi by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652656.
The Materials Project. Materials Data on SmAlNi by Materials Project. United States. doi:https://doi.org/10.17188/1652656
The Materials Project. 2019. "Materials Data on SmAlNi by Materials Project". United States. doi:https://doi.org/10.17188/1652656. https://www.osti.gov/servlets/purl/1652656. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652656,
title = {Materials Data on SmAlNi by Materials Project},
author = {The Materials Project},
abstractNote = {SmNiAl 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 three equivalent Sm, five Ni, and seven Al atoms. There are two shorter (3.28 Å) and one longer (3.31 Å) Sm–Sm bond lengths. There are a spread of Sm–Ni bond distances ranging from 2.95–3.26 Å. There are a spread of Sm–Al bond distances ranging from 3.17–3.25 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Ni, and five Al atoms. The Sm–Sm bond length is 3.01 Å. There are a spread of Sm–Ni bond distances ranging from 3.07–3.15 Å. There are a spread of Sm–Al bond distances ranging from 3.10–3.23 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sm and six Al atoms to form NiSm6Al6 cuboctahedra that share corners with four equivalent AlSm6Al2Ni4 cuboctahedra, corners with fourteen NiSm6Al6 cuboctahedra, edges with six NiSm6Al6 cuboctahedra, faces with four equivalent NiSm6Al2Ni4 cuboctahedra, and faces with fourteen AlSm6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.68–2.74 Å. In the second Ni site, Ni is bonded to six Sm, four Ni, and two equivalent Al atoms to form distorted NiSm6Al2Ni4 cuboctahedra that share corners with eight NiSm6Al6 cuboctahedra, corners with ten AlSm6Al2Ni4 cuboctahedra, edges with two equivalent NiSm6Al2Ni4 cuboctahedra, edges with four equivalent AlSm6Al4Ni2 cuboctahedra, faces with eight AlSm6Al2Ni4 cuboctahedra, and faces with ten NiSm6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.66–2.76 Å. Both Ni–Al bond lengths are 2.57 Å. In the third Ni site, Ni is bonded to six Sm, four equivalent Ni, and two equivalent Al atoms to form distorted NiSm6Al2Ni4 cuboctahedra that share corners with six NiSm6Al6 cuboctahedra, corners with twelve AlSm6Al2Ni4 cuboctahedra, edges with six NiSm6Al6 cuboctahedra, faces with eight equivalent NiSm6Al2Ni4 cuboctahedra, and faces with ten AlSm6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sm, four Ni, and two equivalent Al atoms to form distorted AlSm6Al2Ni4 cuboctahedra that share corners with four equivalent AlSm6Al4Ni2 cuboctahedra, corners with eight NiSm6Al6 cuboctahedra, edges with six equivalent AlSm6Al2Ni4 cuboctahedra, faces with eight AlSm6Al2Ni4 cuboctahedra, and faces with twelve NiSm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. 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 eight AlSm6Al2Ni4 cuboctahedra, corners with ten NiSm6Al2Ni4 cuboctahedra, edges with two equivalent AlSm6Al4Ni2 cuboctahedra, edges with four equivalent NiSm6Al2Ni4 cuboctahedra, faces with eight NiSm6Al6 cuboctahedra, and faces with ten AlSm6Al2Ni4 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.77 Å) Al–Al bond lengths.},
doi = {10.17188/1652656},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}