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Title: Materials Data on CsTlS2 by Materials Project

Abstract

CsTlS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.67 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to four S2- atoms to form corner-sharing TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.57–2.59 Å. In the second Tl3+ site, Tl3+ is bonded to four S2- atoms to form corner-sharing TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.57–2.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Tl3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Tl3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalentmore » Tl3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Tl3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms.« less

Publication Date:
Other Number(s):
mp-1213394
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; CsTlS2; Cs-S-Tl
OSTI Identifier:
1686641
DOI:
https://doi.org/10.17188/1686641

Citation Formats

The Materials Project. Materials Data on CsTlS2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686641.
The Materials Project. Materials Data on CsTlS2 by Materials Project. United States. doi:https://doi.org/10.17188/1686641
The Materials Project. 2019. "Materials Data on CsTlS2 by Materials Project". United States. doi:https://doi.org/10.17188/1686641. https://www.osti.gov/servlets/purl/1686641. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1686641,
title = {Materials Data on CsTlS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTlS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.67 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to four S2- atoms to form corner-sharing TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.57–2.59 Å. In the second Tl3+ site, Tl3+ is bonded to four S2- atoms to form corner-sharing TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.57–2.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Tl3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Tl3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Tl3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms.},
doi = {10.17188/1686641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}