DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Tl3AsS4 by Materials Project

Abstract

Tl3AsS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.70 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 3.05–3.79 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.19 Å) and one longer (2.22 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Tl1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one As5+ atom. In the third S2- site, S2- is bonded to five Tl1+ and one As5+ atom to form distorted edge-sharing STl5As octahedra.

Publication Date:
Other Number(s):
mp-5704
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; Tl3AsS4; As-S-Tl
OSTI Identifier:
1275667
DOI:
https://doi.org/10.17188/1275667

Citation Formats

The Materials Project. Materials Data on Tl3AsS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275667.
The Materials Project. Materials Data on Tl3AsS4 by Materials Project. United States. doi:https://doi.org/10.17188/1275667
The Materials Project. 2020. "Materials Data on Tl3AsS4 by Materials Project". United States. doi:https://doi.org/10.17188/1275667. https://www.osti.gov/servlets/purl/1275667. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1275667,
title = {Materials Data on Tl3AsS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl3AsS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.70 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 3.05–3.79 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.19 Å) and one longer (2.22 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Tl1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one As5+ atom. In the third S2- site, S2- is bonded to five Tl1+ and one As5+ atom to form distorted edge-sharing STl5As octahedra.},
doi = {10.17188/1275667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}