U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3TlBr6 by Materials Project
Abstract
Cs3TlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CsBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.38 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.40 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.79 Å. Br1- is bonded in a linear geometry to five Cs1+ and one Tl3+ atom.
- Publication Date:
- Other Number(s):
- mp-1112647
- 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; Br-Cs-Tl; Cs3TlBr6; crystal structure
- OSTI Identifier:
- 1719791
- DOI:
- https://doi.org/10.17188/1719791
Citation Formats
Materials Data on Cs3TlBr6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719791.
Materials Data on Cs3TlBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1719791
2020.
"Materials Data on Cs3TlBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1719791. https://www.osti.gov/servlets/purl/1719791. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1719791,
title = {Materials Data on Cs3TlBr6 by Materials Project},
abstractNote = {Cs3TlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CsBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.38 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.40 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.79 Å. Br1- is bonded in a linear geometry to five Cs1+ and one Tl3+ atom.},
doi = {10.17188/1719791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}