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Title: Materials Data on Ta by Materials Project

Abstract

Ta is beta Uranium structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.77–3.09 Å. In the second Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.81–3.15 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to fourteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–3.36 Å. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to fifteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 3.04–3.40 Å. In the fifth Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Ta–Ta bond lengths. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-42
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; Ta; Ta
OSTI Identifier:
1207953
DOI:
10.17188/1207953

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207953.
Persson, Kristin, & Project, Materials. Materials Data on Ta by Materials Project. United States. doi:10.17188/1207953.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta by Materials Project". United States. doi:10.17188/1207953. https://www.osti.gov/servlets/purl/1207953. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1207953,
title = {Materials Data on Ta by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta is beta Uranium structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.77–3.09 Å. In the second Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.81–3.15 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to fourteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–3.36 Å. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to fifteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 3.04–3.40 Å. In the fifth Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Ta–Ta bond lengths. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms.},
doi = {10.17188/1207953},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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