U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl2O3 by Materials Project
Abstract
Tl2O3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are three shorter (2.21 Å) and three longer (2.55 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form edge-sharing OTl6 octahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four equivalent Tl3+ atoms.
- Publication Date:
- Other Number(s):
- mp-684956
- 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; crystal structure; O-Tl; Tl2O3
- OSTI Identifier:
- 1284046
- DOI:
- https://doi.org/10.17188/1284046
Citation Formats
Materials Data on Tl2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284046.
Materials Data on Tl2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1284046
2020.
"Materials Data on Tl2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1284046. https://www.osti.gov/servlets/purl/1284046. Pub date:Sun Jul 19 20:00:00 EDT 2020
@article{osti_1284046,
title = {Materials Data on Tl2O3 by Materials Project},
abstractNote = {Tl2O3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are three shorter (2.21 Å) and three longer (2.55 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form edge-sharing OTl6 octahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four equivalent Tl3+ atoms.},
doi = {10.17188/1284046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}