U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3TlO3 by Materials Project
Abstract
Cs3TlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent TlO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.95–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.39 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one TlO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.17–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Cs1+ andmore »
- Publication Date:
- Other Number(s):
- mp-756122
- 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; Cs-O-Tl; Cs3TlO3; crystal structure
- OSTI Identifier:
- 1290355
- DOI:
- https://doi.org/10.17188/1290355
Citation Formats
Materials Data on Cs3TlO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290355.
Materials Data on Cs3TlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1290355
2020.
"Materials Data on Cs3TlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1290355. https://www.osti.gov/servlets/purl/1290355. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290355,
title = {Materials Data on Cs3TlO3 by Materials Project},
abstractNote = {Cs3TlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent TlO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.95–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.39 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one TlO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.17–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one Tl3+ atom.},
doi = {10.17188/1290355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}