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Title: Materials Data on KTaS5 by Materials Project

Abstract

KTaS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.34–3.80 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.30–3.64 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.67 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.48–2.66 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the second S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the third S+1.20- site, S+1.20- is bondedmore » in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to one K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom.« less

Publication Date:
Other Number(s):
mp-31308
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; KTaS5; K-S-Ta
OSTI Identifier:
1205579
DOI:
10.17188/1205579

Citation Formats

The Materials Project. Materials Data on KTaS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205579.
The Materials Project. Materials Data on KTaS5 by Materials Project. United States. doi:10.17188/1205579.
The Materials Project. 2020. "Materials Data on KTaS5 by Materials Project". United States. doi:10.17188/1205579. https://www.osti.gov/servlets/purl/1205579. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205579,
title = {Materials Data on KTaS5 by Materials Project},
author = {The Materials Project},
abstractNote = {KTaS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.34–3.80 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.30–3.64 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.67 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.48–2.66 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the second S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to one K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom.},
doi = {10.17188/1205579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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