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Title: Materials Data on TlAs5S8 by Materials Project

Abstract

TlAs5S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.74 Å. There are five inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.31 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.39 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.31 Å. In the fifth As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.21–3.06 Å. There are eight inequivalent S2- sites. In the first S2- site,more » S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+ and two As3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28442
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; TlAs5S8; As-S-Tl
OSTI Identifier:
1202550
DOI:
https://doi.org/10.17188/1202550

Citation Formats

The Materials Project. Materials Data on TlAs5S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202550.
The Materials Project. Materials Data on TlAs5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1202550
The Materials Project. 2020. "Materials Data on TlAs5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1202550. https://www.osti.gov/servlets/purl/1202550. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1202550,
title = {Materials Data on TlAs5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {TlAs5S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.74 Å. There are five inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.31 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.39 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.31 Å. In the fifth As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.21–3.06 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+ and two As3+ atoms.},
doi = {10.17188/1202550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}