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Title: Materials Data on TlAsS2 by Materials Project

Abstract

TlAsS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.47 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.37 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded to three Tl1+ and one As3+ atom tomore » form distorted corner-sharing STl3As trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Tl1+ and one As3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-4988
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; TlAsS2; As-S-Tl
OSTI Identifier:
1208542
DOI:
https://doi.org/10.17188/1208542

Citation Formats

The Materials Project. Materials Data on TlAsS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208542.
The Materials Project. Materials Data on TlAsS2 by Materials Project. United States. doi:https://doi.org/10.17188/1208542
The Materials Project. 2020. "Materials Data on TlAsS2 by Materials Project". United States. doi:https://doi.org/10.17188/1208542. https://www.osti.gov/servlets/purl/1208542. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1208542,
title = {Materials Data on TlAsS2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlAsS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.47 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.37 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded to three Tl1+ and one As3+ atom to form distorted corner-sharing STl3As trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Tl1+ and one As3+ atom.},
doi = {10.17188/1208542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}