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Title: Materials Data on TaAlCu by Materials Project

Abstract

TaCuAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.95–3.11 Å. There are a spread of Ta–Cu bond distances ranging from 2.86–2.98 Å. There are one shorter (2.88 Å) and six longer (2.93 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. There are one shorter (2.88 Å) and two longer (3.11 Å) Ta–Ta bond lengths. There are a spread of Ta–Cu bond distances ranging from 2.90–2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.91 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. There are one shorter (3.10 Å) and two longer (3.11 Å) Ta–Ta bond lengths. There are a spread of Ta–Cu bond distances ranging from 2.90–2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.91 Å. In the fourth Ta site,more » Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. Both Ta–Ta bond lengths are 3.11 Å. There are a spread of Ta–Cu bond distances ranging from 2.86–2.98 Å. There are one shorter (2.88 Å) and six longer (2.93 Å) Ta–Al bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. There are one shorter (2.95 Å) and one longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Cu bond distances ranging from 2.86–2.98 Å. There are one shorter (2.88 Å) and six longer (2.93 Å) Ta–Al bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. The Ta–Ta bond length is 2.88 Å. There are a spread of Ta–Cu bond distances ranging from 2.90–2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.91 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. The Ta–Ta bond length is 3.10 Å. There are a spread of Ta–Cu bond distances ranging from 2.90–2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.91 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. There are a spread of Ta–Cu bond distances ranging from 2.86–2.98 Å. There are one shorter (2.88 Å) and six longer (2.93 Å) Ta–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Ta, four Cu, and two equivalent Al atoms to form distorted CuTa6Al2Cu4 cuboctahedra that share corners with eight CuTa6Al2Cu4 cuboctahedra, corners with ten AlTa6Al4Cu2 cuboctahedra, edges with two equivalent CuTa6Al2Cu4 cuboctahedra, edges with four equivalent AlTa6Al4Cu2 cuboctahedra, faces with eight AlTa6Al4Cu2 cuboctahedra, and faces with ten CuTa6Al2Cu4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.59 Å. There are one shorter (2.47 Å) and one longer (2.59 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded to six Ta, two equivalent Cu, and four Al atoms to form distorted CuTa6Al4Cu2 cuboctahedra that share corners with four equivalent CuTa6Al2Cu4 cuboctahedra, corners with eight AlTa6Al4Cu2 cuboctahedra, edges with six equivalent CuTa6Al4Cu2 cuboctahedra, faces with eight CuTa6Al2Cu4 cuboctahedra, and faces with twelve AlTa6Al4Cu2 cuboctahedra. There are one shorter (2.47 Å) and three longer (2.48 Å) Cu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Ta, two equivalent Cu, and four equivalent Al atoms to form distorted AlTa6Al4Cu2 cuboctahedra that share corners with six AlTa6Al4Cu2 cuboctahedra, corners with twelve CuTa6Al2Cu4 cuboctahedra, edges with six AlTa6Al4Cu2 cuboctahedra, faces with eight equivalent AlTa6Al4Cu2 cuboctahedra, and faces with ten CuTa6Al2Cu4 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.58 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Ta, two equivalent Cu, and four Al atoms to form distorted AlTa6Al4Cu2 cuboctahedra that share corners with eight AlTa6Al4Cu2 cuboctahedra, corners with ten CuTa6Al2Cu4 cuboctahedra, edges with two equivalent AlTa6Al4Cu2 cuboctahedra, edges with four equivalent CuTa6Al2Cu4 cuboctahedra, faces with eight CuTa6Al2Cu4 cuboctahedra, and faces with ten AlTa6Al4Cu2 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.58 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Ta and six Cu atoms to form distorted AlTa6Cu6 cuboctahedra that share corners with four equivalent CuTa6Al4Cu2 cuboctahedra, corners with fourteen AlTa6Al4Cu2 cuboctahedra, edges with six AlTa6Al4Cu2 cuboctahedra, faces with four equivalent AlTa6Al4Cu2 cuboctahedra, and faces with fourteen CuTa6Al2Cu4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1218074
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; TaAlCu; Al-Cu-Ta
OSTI Identifier:
1681646
DOI:
https://doi.org/10.17188/1681646

Citation Formats

The Materials Project. Materials Data on TaAlCu by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681646.
The Materials Project. Materials Data on TaAlCu by Materials Project. United States. doi:https://doi.org/10.17188/1681646
The Materials Project. 2019. "Materials Data on TaAlCu by Materials Project". United States. doi:https://doi.org/10.17188/1681646. https://www.osti.gov/servlets/purl/1681646. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1681646,
title = {Materials Data on TaAlCu by Materials Project},
author = {The Materials Project},
abstractNote = {TaCuAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.95–3.11 Å. There are a spread of Ta–Cu bond distances ranging from 2.86–2.98 Å. There are one shorter (2.88 Å) and six longer (2.93 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. There are one shorter (2.88 Å) and two longer (3.11 Å) Ta–Ta bond lengths. There are a spread of Ta–Cu bond distances ranging from 2.90–2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.91 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. There are one shorter (3.10 Å) and two longer (3.11 Å) Ta–Ta bond lengths. There are a spread of Ta–Cu bond distances ranging from 2.90–2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.91 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. Both Ta–Ta bond lengths are 3.11 Å. There are a spread of Ta–Cu bond distances ranging from 2.86–2.98 Å. There are one shorter (2.88 Å) and six longer (2.93 Å) Ta–Al bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. There are one shorter (2.95 Å) and one longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Cu bond distances ranging from 2.86–2.98 Å. There are one shorter (2.88 Å) and six longer (2.93 Å) Ta–Al bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. The Ta–Ta bond length is 2.88 Å. There are a spread of Ta–Cu bond distances ranging from 2.90–2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.91 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. The Ta–Ta bond length is 3.10 Å. There are a spread of Ta–Cu bond distances ranging from 2.90–2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.91 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. There are a spread of Ta–Cu bond distances ranging from 2.86–2.98 Å. There are one shorter (2.88 Å) and six longer (2.93 Å) Ta–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Ta, four Cu, and two equivalent Al atoms to form distorted CuTa6Al2Cu4 cuboctahedra that share corners with eight CuTa6Al2Cu4 cuboctahedra, corners with ten AlTa6Al4Cu2 cuboctahedra, edges with two equivalent CuTa6Al2Cu4 cuboctahedra, edges with four equivalent AlTa6Al4Cu2 cuboctahedra, faces with eight AlTa6Al4Cu2 cuboctahedra, and faces with ten CuTa6Al2Cu4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.59 Å. There are one shorter (2.47 Å) and one longer (2.59 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded to six Ta, two equivalent Cu, and four Al atoms to form distorted CuTa6Al4Cu2 cuboctahedra that share corners with four equivalent CuTa6Al2Cu4 cuboctahedra, corners with eight AlTa6Al4Cu2 cuboctahedra, edges with six equivalent CuTa6Al4Cu2 cuboctahedra, faces with eight CuTa6Al2Cu4 cuboctahedra, and faces with twelve AlTa6Al4Cu2 cuboctahedra. There are one shorter (2.47 Å) and three longer (2.48 Å) Cu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Ta, two equivalent Cu, and four equivalent Al atoms to form distorted AlTa6Al4Cu2 cuboctahedra that share corners with six AlTa6Al4Cu2 cuboctahedra, corners with twelve CuTa6Al2Cu4 cuboctahedra, edges with six AlTa6Al4Cu2 cuboctahedra, faces with eight equivalent AlTa6Al4Cu2 cuboctahedra, and faces with ten CuTa6Al2Cu4 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.58 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Ta, two equivalent Cu, and four Al atoms to form distorted AlTa6Al4Cu2 cuboctahedra that share corners with eight AlTa6Al4Cu2 cuboctahedra, corners with ten CuTa6Al2Cu4 cuboctahedra, edges with two equivalent AlTa6Al4Cu2 cuboctahedra, edges with four equivalent CuTa6Al2Cu4 cuboctahedra, faces with eight CuTa6Al2Cu4 cuboctahedra, and faces with ten AlTa6Al4Cu2 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.58 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Ta and six Cu atoms to form distorted AlTa6Cu6 cuboctahedra that share corners with four equivalent CuTa6Al4Cu2 cuboctahedra, corners with fourteen AlTa6Al4Cu2 cuboctahedra, edges with six AlTa6Al4Cu2 cuboctahedra, faces with four equivalent AlTa6Al4Cu2 cuboctahedra, and faces with fourteen CuTa6Al2Cu4 cuboctahedra.},
doi = {10.17188/1681646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}