U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsTlF3 by Materials Project
Abstract
CsTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.34–3.45 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tl–F bond lengths are 2.40 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.
- Publication Date:
- Other Number(s):
- mp-998235
- 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-F-Tl; CsTlF3; crystal structure
- OSTI Identifier:
- 1317292
- DOI:
- https://doi.org/10.17188/1317292
Citation Formats
Materials Data on CsTlF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317292.
Materials Data on CsTlF3 by Materials Project. United States. doi:https://doi.org/10.17188/1317292
2020.
"Materials Data on CsTlF3 by Materials Project". United States. doi:https://doi.org/10.17188/1317292. https://www.osti.gov/servlets/purl/1317292. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1317292,
title = {Materials Data on CsTlF3 by Materials Project},
abstractNote = {CsTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.34–3.45 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tl–F bond lengths are 2.40 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.},
doi = {10.17188/1317292},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}