U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl3AsS3 by Materials Project
Abstract
Tl3AsS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first 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 3.06–3.43 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 3.10–3.74 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.95–3.71 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one As3+ atom. In the second S2- site, S2- is bonded to four Tl1+ and one As3+ atom to form distorted edge-sharing STl4As trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one As3+ atom.
- Publication Date:
- Other Number(s):
- mp-559356
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-S-Tl; Tl3AsS3; crystal structure
- OSTI Identifier:
- 1270821
- DOI:
- https://doi.org/10.17188/1270821
Citation Formats
Materials Data on Tl3AsS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270821.
Materials Data on Tl3AsS3 by Materials Project. United States. doi:https://doi.org/10.17188/1270821
2020.
"Materials Data on Tl3AsS3 by Materials Project". United States. doi:https://doi.org/10.17188/1270821. https://www.osti.gov/servlets/purl/1270821. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1270821,
title = {Materials Data on Tl3AsS3 by Materials Project},
abstractNote = {Tl3AsS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first 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 3.06–3.43 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 3.10–3.74 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.95–3.71 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one As3+ atom. In the second S2- site, S2- is bonded to four Tl1+ and one As3+ atom to form distorted edge-sharing STl4As trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one As3+ atom.},
doi = {10.17188/1270821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}