U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlBSe3 by Materials Project
Abstract
TlBSe3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.55 Å. B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.10 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl3+ and two equivalent B3+ atoms.
- Publication Date:
- Other Number(s):
- mp-29959
- 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; B-Se-Tl; TlBSe3; crystal structure
- OSTI Identifier:
- 1204390
- DOI:
- https://doi.org/10.17188/1204390
Citation Formats
Materials Data on TlBSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204390.
Materials Data on TlBSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1204390
2020.
"Materials Data on TlBSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1204390. https://www.osti.gov/servlets/purl/1204390. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1204390,
title = {Materials Data on TlBSe3 by Materials Project},
abstractNote = {TlBSe3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.55 Å. B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.10 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl3+ and two equivalent B3+ atoms.},
doi = {10.17188/1204390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}