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Title: Materials Data on Ta4AlC3 by Materials Project

Abstract

Ta4AlC3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.87 Å. All Ta–C bond lengths are 2.16 Å. In the second Ta site, Ta is bonded to six C atoms to form a mixture of distorted corner and edge-sharing TaC6 pentagonal pyramids. There are three shorter (2.24 Å) and three longer (2.26 Å) Ta–C bond lengths. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second C site, C is bonded to six equivalent Ta atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 47°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3803
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; Ta4AlC3; Al-C-Ta
OSTI Identifier:
1207457
DOI:
10.17188/1207457

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta4AlC3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1207457.
Persson, Kristin, & Project, Materials. Materials Data on Ta4AlC3 by Materials Project. United States. doi:10.17188/1207457.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Ta4AlC3 by Materials Project". United States. doi:10.17188/1207457. https://www.osti.gov/servlets/purl/1207457. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1207457,
title = {Materials Data on Ta4AlC3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta4AlC3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.87 Å. All Ta–C bond lengths are 2.16 Å. In the second Ta site, Ta is bonded to six C atoms to form a mixture of distorted corner and edge-sharing TaC6 pentagonal pyramids. There are three shorter (2.24 Å) and three longer (2.26 Å) Ta–C bond lengths. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second C site, C is bonded to six equivalent Ta atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 47°.},
doi = {10.17188/1207457},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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