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Title: Materials Data on Ta3Al2CoC by Materials Project

Abstract

Ta3Al2CoC crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Co, four equivalent Al, and two equivalent C atoms. Both Ta–Co bond lengths are 2.98 Å. There are two shorter (2.77 Å) and two longer (2.98 Å) Ta–Al bond lengths. Both Ta–C bond lengths are 2.18 Å. Co is bonded to six equivalent Ta and six equivalent Al atoms to form CoTa6Al6 cuboctahedra that share edges with six equivalent CTa6 octahedra and faces with six equivalent CoTa6Al6 cuboctahedra. All Co–Al bond lengths are 2.50 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta, three equivalent Co, and three equivalent Al atoms. All Al–Al bond lengths are 2.69 Å. C is bonded to six equivalent Ta atoms to form CTa6 octahedra that share corners with six equivalent CTa6 octahedra and edges with six equivalent CoTa6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510486
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; Ta3Al2CoC; Al-C-Co-Ta
OSTI Identifier:
1262971
DOI:
10.17188/1262971

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta3Al2CoC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262971.
Persson, Kristin, & Project, Materials. Materials Data on Ta3Al2CoC by Materials Project. United States. doi:10.17188/1262971.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta3Al2CoC by Materials Project". United States. doi:10.17188/1262971. https://www.osti.gov/servlets/purl/1262971. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1262971,
title = {Materials Data on Ta3Al2CoC by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta3Al2CoC crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Co, four equivalent Al, and two equivalent C atoms. Both Ta–Co bond lengths are 2.98 Å. There are two shorter (2.77 Å) and two longer (2.98 Å) Ta–Al bond lengths. Both Ta–C bond lengths are 2.18 Å. Co is bonded to six equivalent Ta and six equivalent Al atoms to form CoTa6Al6 cuboctahedra that share edges with six equivalent CTa6 octahedra and faces with six equivalent CoTa6Al6 cuboctahedra. All Co–Al bond lengths are 2.50 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta, three equivalent Co, and three equivalent Al atoms. All Al–Al bond lengths are 2.69 Å. C is bonded to six equivalent Ta atoms to form CTa6 octahedra that share corners with six equivalent CTa6 octahedra and edges with six equivalent CoTa6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°.},
doi = {10.17188/1262971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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