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Title: Materials Data on GdAlNi by Materials Project

Abstract

GdNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to three equivalent Gd, five Ni, and seven Al atoms. There are two shorter (3.17 Å) and one longer (3.20 Å) Gd–Gd bond lengths. There are three shorter (2.88 Å) and two longer (3.12 Å) Gd–Ni bond lengths. There are a spread of Gd–Al bond distances ranging from 3.05–3.12 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to four Gd, seven Ni, and five Al atoms. The Gd–Gd bond length is 2.91 Å. There are a spread of Gd–Ni bond distances ranging from 2.96–3.05 Å. There are a spread of Gd–Al bond distances ranging from 3.00–3.10 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Gd and six Al atoms to form NiGd6Al6 cuboctahedra that share corners with four equivalent AlGd6Al2Ni4 cuboctahedra, corners with fourteen NiGd6Al6 cuboctahedra, edges with six NiGd6Al6 cuboctahedra, faces with four equivalent NiGd6Al2Ni4 cuboctahedra, and faces with fourteen AlGd6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.57–2.65 Å. Inmore » the second Ni site, Ni is bonded to six Gd, four Ni, and two equivalent Al atoms to form distorted NiGd6Al2Ni4 cuboctahedra that share corners with eight NiGd6Al6 cuboctahedra, corners with ten AlGd6Al2Ni4 cuboctahedra, edges with two equivalent NiGd6Al2Ni4 cuboctahedra, edges with four equivalent AlGd6Al4Ni2 cuboctahedra, faces with eight AlGd6Al2Ni4 cuboctahedra, and faces with ten NiGd6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.60–2.63 Å. Both Ni–Al bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to six Gd, four equivalent Ni, and two equivalent Al atoms to form distorted NiGd6Al2Ni4 cuboctahedra that share corners with six NiGd6Al6 cuboctahedra, corners with twelve AlGd6Al2Ni4 cuboctahedra, edges with six NiGd6Al6 cuboctahedra, faces with eight equivalent NiGd6Al2Ni4 cuboctahedra, and faces with ten AlGd6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Gd, four Ni, and two equivalent Al atoms to form distorted AlGd6Al2Ni4 cuboctahedra that share corners with four equivalent AlGd6Al4Ni2 cuboctahedra, corners with eight NiGd6Al6 cuboctahedra, edges with six equivalent AlGd6Al2Ni4 cuboctahedra, faces with eight AlGd6Al2Ni4 cuboctahedra, and faces with twelve NiGd6Al6 cuboctahedra. Both Al–Al bond lengths are 2.66 Å. In the second Al site, Al is bonded to six Gd, two equivalent Ni, and four Al atoms to form distorted AlGd6Al4Ni2 cuboctahedra that share corners with eight AlGd6Al2Ni4 cuboctahedra, corners with ten NiGd6Al2Ni4 cuboctahedra, edges with two equivalent AlGd6Al4Ni2 cuboctahedra, edges with four equivalent NiGd6Al2Ni4 cuboctahedra, faces with eight NiGd6Al6 cuboctahedra, and faces with ten AlGd6Al2Ni4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.67 Å) Al–Al bond lengths.« less

Publication Date:
Other Number(s):
mp-1225688
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; GdAlNi; Al-Gd-Ni
OSTI Identifier:
1662963
DOI:
https://doi.org/10.17188/1662963

Citation Formats

The Materials Project. Materials Data on GdAlNi by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662963.
The Materials Project. Materials Data on GdAlNi by Materials Project. United States. doi:https://doi.org/10.17188/1662963
The Materials Project. 2019. "Materials Data on GdAlNi by Materials Project". United States. doi:https://doi.org/10.17188/1662963. https://www.osti.gov/servlets/purl/1662963. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1662963,
title = {Materials Data on GdAlNi by Materials Project},
author = {The Materials Project},
abstractNote = {GdNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to three equivalent Gd, five Ni, and seven Al atoms. There are two shorter (3.17 Å) and one longer (3.20 Å) Gd–Gd bond lengths. There are three shorter (2.88 Å) and two longer (3.12 Å) Gd–Ni bond lengths. There are a spread of Gd–Al bond distances ranging from 3.05–3.12 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to four Gd, seven Ni, and five Al atoms. The Gd–Gd bond length is 2.91 Å. There are a spread of Gd–Ni bond distances ranging from 2.96–3.05 Å. There are a spread of Gd–Al bond distances ranging from 3.00–3.10 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Gd and six Al atoms to form NiGd6Al6 cuboctahedra that share corners with four equivalent AlGd6Al2Ni4 cuboctahedra, corners with fourteen NiGd6Al6 cuboctahedra, edges with six NiGd6Al6 cuboctahedra, faces with four equivalent NiGd6Al2Ni4 cuboctahedra, and faces with fourteen AlGd6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.57–2.65 Å. In the second Ni site, Ni is bonded to six Gd, four Ni, and two equivalent Al atoms to form distorted NiGd6Al2Ni4 cuboctahedra that share corners with eight NiGd6Al6 cuboctahedra, corners with ten AlGd6Al2Ni4 cuboctahedra, edges with two equivalent NiGd6Al2Ni4 cuboctahedra, edges with four equivalent AlGd6Al4Ni2 cuboctahedra, faces with eight AlGd6Al2Ni4 cuboctahedra, and faces with ten NiGd6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.60–2.63 Å. Both Ni–Al bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to six Gd, four equivalent Ni, and two equivalent Al atoms to form distorted NiGd6Al2Ni4 cuboctahedra that share corners with six NiGd6Al6 cuboctahedra, corners with twelve AlGd6Al2Ni4 cuboctahedra, edges with six NiGd6Al6 cuboctahedra, faces with eight equivalent NiGd6Al2Ni4 cuboctahedra, and faces with ten AlGd6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Gd, four Ni, and two equivalent Al atoms to form distorted AlGd6Al2Ni4 cuboctahedra that share corners with four equivalent AlGd6Al4Ni2 cuboctahedra, corners with eight NiGd6Al6 cuboctahedra, edges with six equivalent AlGd6Al2Ni4 cuboctahedra, faces with eight AlGd6Al2Ni4 cuboctahedra, and faces with twelve NiGd6Al6 cuboctahedra. Both Al–Al bond lengths are 2.66 Å. In the second Al site, Al is bonded to six Gd, two equivalent Ni, and four Al atoms to form distorted AlGd6Al4Ni2 cuboctahedra that share corners with eight AlGd6Al2Ni4 cuboctahedra, corners with ten NiGd6Al2Ni4 cuboctahedra, edges with two equivalent AlGd6Al4Ni2 cuboctahedra, edges with four equivalent NiGd6Al2Ni4 cuboctahedra, faces with eight NiGd6Al6 cuboctahedra, and faces with ten AlGd6Al2Ni4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.67 Å) Al–Al bond lengths.},
doi = {10.17188/1662963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}