U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaTlBr3 by Materials Project
Abstract
CaTlBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.92 Å) and four longer (2.93 Å) Ca–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.32–3.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.
- Publication Date:
- Other Number(s):
- mp-1205521
- 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-Ca-Tl; CaTlBr3; crystal structure
- OSTI Identifier:
- 1672271
- DOI:
- https://doi.org/10.17188/1672271
Citation Formats
Materials Data on CaTlBr3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672271.
Materials Data on CaTlBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1672271
2020.
"Materials Data on CaTlBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1672271. https://www.osti.gov/servlets/purl/1672271. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1672271,
title = {Materials Data on CaTlBr3 by Materials Project},
abstractNote = {CaTlBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.92 Å) and four longer (2.93 Å) Ca–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.32–3.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.},
doi = {10.17188/1672271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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