U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsB(CF4)2 by Materials Project
Abstract
CsB(CF4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.07–3.43 Å. B3+ is bonded in a water-like geometry to two equivalent F1- atoms. Both B–F bond lengths are 1.42 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to twomore »
- Publication Date:
- Other Number(s):
- mp-505375
- 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-C-Cs-F; CsB(CF4)2; crystal structure
- OSTI Identifier:
- 1262514
- DOI:
- https://doi.org/10.17188/1262514
Citation Formats
Materials Data on CsB(CF4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262514.
Materials Data on CsB(CF4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262514
2020.
"Materials Data on CsB(CF4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262514. https://www.osti.gov/servlets/purl/1262514. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1262514,
title = {Materials Data on CsB(CF4)2 by Materials Project},
abstractNote = {CsB(CF4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.07–3.43 Å. B3+ is bonded in a water-like geometry to two equivalent F1- atoms. Both B–F bond lengths are 1.42 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom.},
doi = {10.17188/1262514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}