U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl6SeI4 by Materials Project
Abstract
Tl6I4Se crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Se2- and six equivalent I1- atoms. The Tl–Se bond length is 3.09 Å. There are a spread of Tl–I bond distances ranging from 3.57–4.27 Å. In the second Tl1+ site, Tl1+ is bonded to one Se2- and four equivalent I1- atoms to form distorted corner-sharing TlSeI4 square pyramids. The Tl–Se bond length is 2.99 Å. All Tl–I bond lengths are 3.57 Å. Se2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.
- Publication Date:
- Other Number(s):
- mp-28517
- 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; I-Se-Tl; Tl6SeI4; crystal structure
- OSTI Identifier:
- 1202609
- DOI:
- https://doi.org/10.17188/1202609
Citation Formats
Materials Data on Tl6SeI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202609.
Materials Data on Tl6SeI4 by Materials Project. United States. doi:https://doi.org/10.17188/1202609
2020.
"Materials Data on Tl6SeI4 by Materials Project". United States. doi:https://doi.org/10.17188/1202609. https://www.osti.gov/servlets/purl/1202609. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1202609,
title = {Materials Data on Tl6SeI4 by Materials Project},
abstractNote = {Tl6I4Se crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Se2- and six equivalent I1- atoms. The Tl–Se bond length is 3.09 Å. There are a spread of Tl–I bond distances ranging from 3.57–4.27 Å. In the second Tl1+ site, Tl1+ is bonded to one Se2- and four equivalent I1- atoms to form distorted corner-sharing TlSeI4 square pyramids. The Tl–Se bond length is 2.99 Å. All Tl–I bond lengths are 3.57 Å. Se2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.},
doi = {10.17188/1202609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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