U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl5Se2Cl by Materials Project
Abstract
Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three equivalent Se2- and one Cl1- atom. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. The Tl–Cl bond length is 3.25 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form distorted corner-sharing TlSe4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.34 Å. Both Tl–Cl bond lengths are 3.33 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.
- Publication Date:
- Other Number(s):
- mp-28920
- 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; Cl-Se-Tl; Tl5Se2Cl; crystal structure
- OSTI Identifier:
- 1202990
- DOI:
- https://doi.org/10.17188/1202990
Citation Formats
Materials Data on Tl5Se2Cl by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202990.
Materials Data on Tl5Se2Cl by Materials Project. United States. doi:https://doi.org/10.17188/1202990
2020.
"Materials Data on Tl5Se2Cl by Materials Project". United States. doi:https://doi.org/10.17188/1202990. https://www.osti.gov/servlets/purl/1202990. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202990,
title = {Materials Data on Tl5Se2Cl by Materials Project},
abstractNote = {Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three equivalent Se2- and one Cl1- atom. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. The Tl–Cl bond length is 3.25 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form distorted corner-sharing TlSe4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.34 Å. Both Tl–Cl bond lengths are 3.33 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.},
doi = {10.17188/1202990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}