U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KBCF6 by Materials Project
Abstract
KBCF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.35 Å. B3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All B–F bond lengths are 1.42 Å. C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ andmore »
- Publication Date:
- Other Number(s):
- mp-559721
- 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-F-K; crystal structure; KBCF6
- OSTI Identifier:
- 1271001
- DOI:
- https://doi.org/10.17188/1271001
Citation Formats
Materials Data on KBCF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271001.
Materials Data on KBCF6 by Materials Project. United States. doi:https://doi.org/10.17188/1271001
2020.
"Materials Data on KBCF6 by Materials Project". United States. doi:https://doi.org/10.17188/1271001. https://www.osti.gov/servlets/purl/1271001. Pub date:Fri Jul 17 20:00:00 EDT 2020
@article{osti_1271001,
title = {Materials Data on KBCF6 by Materials Project},
abstractNote = {KBCF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.35 Å. B3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All B–F bond lengths are 1.42 Å. C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3+ atom.},
doi = {10.17188/1271001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}