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Title: Materials Data on LuAlCo by Materials Project

Abstract

LuCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Co, and seven Al atoms. There are two shorter (3.21 Å) and one longer (3.22 Å) Lu–Lu bond lengths. There are a spread of Lu–Co bond distances ranging from 2.85–3.16 Å. There are a spread of Lu–Al bond distances ranging from 3.10–3.14 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Lu, seven Co, and five Al atoms. The Lu–Lu bond length is 2.92 Å. There are a spread of Lu–Co bond distances ranging from 2.97–3.08 Å. There are a spread of Lu–Al bond distances ranging from 2.98–3.13 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Lu and six Al atoms to form CoLu6Al6 cuboctahedra that share corners with four equivalent CoLu6Al6 cuboctahedra, corners with four equivalent AlLu6Al2Co4 cuboctahedra, edges with two equivalent CoLu6Al6 cuboctahedra, and faces with fourteen AlLu6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.59–2.70 Å. In the second Co site, Co ismore » bonded in a 12-coordinate geometry to six Lu, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.46–2.84 Å. Both Co–Al bond lengths are 2.50 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Lu, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Lu, four Co, and two equivalent Al atoms to form distorted AlLu6Al2Co4 cuboctahedra that share corners with two equivalent CoLu6Al6 cuboctahedra, corners with four equivalent AlLu6Al4Co2 cuboctahedra, edges with six equivalent AlLu6Al2Co4 cuboctahedra, faces with three equivalent CoLu6Al6 cuboctahedra, and faces with eight AlLu6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded to six Lu, two equivalent Co, and four Al atoms to form distorted AlLu6Al4Co2 cuboctahedra that share corners with eight AlLu6Al2Co4 cuboctahedra, edges with two equivalent AlLu6Al4Co2 cuboctahedra, faces with four equivalent CoLu6Al6 cuboctahedra, and faces with ten AlLu6Al2Co4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1222417
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; LuAlCo; Al-Co-Lu
OSTI Identifier:
1674865
DOI:
https://doi.org/10.17188/1674865

Citation Formats

The Materials Project. Materials Data on LuAlCo by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1674865.
The Materials Project. Materials Data on LuAlCo by Materials Project. United States. doi:https://doi.org/10.17188/1674865
The Materials Project. 2019. "Materials Data on LuAlCo by Materials Project". United States. doi:https://doi.org/10.17188/1674865. https://www.osti.gov/servlets/purl/1674865. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1674865,
title = {Materials Data on LuAlCo by Materials Project},
author = {The Materials Project},
abstractNote = {LuCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Co, and seven Al atoms. There are two shorter (3.21 Å) and one longer (3.22 Å) Lu–Lu bond lengths. There are a spread of Lu–Co bond distances ranging from 2.85–3.16 Å. There are a spread of Lu–Al bond distances ranging from 3.10–3.14 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Lu, seven Co, and five Al atoms. The Lu–Lu bond length is 2.92 Å. There are a spread of Lu–Co bond distances ranging from 2.97–3.08 Å. There are a spread of Lu–Al bond distances ranging from 2.98–3.13 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Lu and six Al atoms to form CoLu6Al6 cuboctahedra that share corners with four equivalent CoLu6Al6 cuboctahedra, corners with four equivalent AlLu6Al2Co4 cuboctahedra, edges with two equivalent CoLu6Al6 cuboctahedra, and faces with fourteen AlLu6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.59–2.70 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Lu, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.46–2.84 Å. Both Co–Al bond lengths are 2.50 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Lu, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Lu, four Co, and two equivalent Al atoms to form distorted AlLu6Al2Co4 cuboctahedra that share corners with two equivalent CoLu6Al6 cuboctahedra, corners with four equivalent AlLu6Al4Co2 cuboctahedra, edges with six equivalent AlLu6Al2Co4 cuboctahedra, faces with three equivalent CoLu6Al6 cuboctahedra, and faces with eight AlLu6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded to six Lu, two equivalent Co, and four Al atoms to form distorted AlLu6Al4Co2 cuboctahedra that share corners with eight AlLu6Al2Co4 cuboctahedra, edges with two equivalent AlLu6Al4Co2 cuboctahedra, faces with four equivalent CoLu6Al6 cuboctahedra, and faces with ten AlLu6Al2Co4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths.},
doi = {10.17188/1674865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}