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Title: Materials Data on Ta9(FeS3)2 by Materials Project

Abstract

Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.57 Å. There are one shorter (2.42 Å) and two longer (2.59 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded to two equivalent Fe and three S atoms to form a mixture of distorted corner and edge-sharing TaFe2S3 trigonal bipyramids. Both Ta–Fe bond lengths are 2.42 Å. There are one shorter (2.44 Å) and two longer (2.54 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms. In the third S site, S is bonded inmore » a 4-coordinate geometry to four Ta atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3652
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; Ta9(FeS3)2; Fe-S-Ta
OSTI Identifier:
1207189
DOI:
10.17188/1207189

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta9(FeS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207189.
Persson, Kristin, & Project, Materials. Materials Data on Ta9(FeS3)2 by Materials Project. United States. doi:10.17188/1207189.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta9(FeS3)2 by Materials Project". United States. doi:10.17188/1207189. https://www.osti.gov/servlets/purl/1207189. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1207189,
title = {Materials Data on Ta9(FeS3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.57 Å. There are one shorter (2.42 Å) and two longer (2.59 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded to two equivalent Fe and three S atoms to form a mixture of distorted corner and edge-sharing TaFe2S3 trigonal bipyramids. Both Ta–Fe bond lengths are 2.42 Å. There are one shorter (2.44 Å) and two longer (2.54 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Ta atoms.},
doi = {10.17188/1207189},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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