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Title: Materials Data on Cs4Ta2S11 by Materials Project

Abstract

Cs4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.44–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.85 Å. There are eleven inequivalent S+1.27- sites. In themore » first S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Cs1+, one Ta5+, and one S+1.27- atom. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fourth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. In the sixth S+1.27- site, S+1.27- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ta5+ atoms. In the seventh S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the eighth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-14578
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs4Ta2S11; Cs-S-Ta
OSTI Identifier:
1190734
DOI:
https://doi.org/10.17188/1190734

Citation Formats

The Materials Project. Materials Data on Cs4Ta2S11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190734.
The Materials Project. Materials Data on Cs4Ta2S11 by Materials Project. United States. doi:https://doi.org/10.17188/1190734
The Materials Project. 2020. "Materials Data on Cs4Ta2S11 by Materials Project". United States. doi:https://doi.org/10.17188/1190734. https://www.osti.gov/servlets/purl/1190734. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1190734,
title = {Materials Data on Cs4Ta2S11 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.44–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.85 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Cs1+, one Ta5+, and one S+1.27- atom. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fourth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. In the sixth S+1.27- site, S+1.27- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ta5+ atoms. In the seventh S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the eighth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom.},
doi = {10.17188/1190734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}