U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BClF6 by Materials Project
Abstract
BClF6 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two BClF6 clusters. B is bonded in a tetrahedral geometry to four F atoms. There is two shorter (1.38 Å) and two longer (1.47 Å) B–F bond length. Cl is bonded in a distorted square co-planar geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.62–2.22 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B and one Cl atom. In the fifth F site, F is bonded in a single-bond geometry to one B atom. In the sixth F site, F is bonded in a single-bond geometry to one B and one Cl atom.
- Publication Date:
- Other Number(s):
- mp-23398
- 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-Cl-F; BClF6; crystal structure
- OSTI Identifier:
- 1199479
- DOI:
- https://doi.org/10.17188/1199479
Citation Formats
Materials Data on BClF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199479.
Materials Data on BClF6 by Materials Project. United States. doi:https://doi.org/10.17188/1199479
2020.
"Materials Data on BClF6 by Materials Project". United States. doi:https://doi.org/10.17188/1199479. https://www.osti.gov/servlets/purl/1199479. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1199479,
title = {Materials Data on BClF6 by Materials Project},
abstractNote = {BClF6 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two BClF6 clusters. B is bonded in a tetrahedral geometry to four F atoms. There is two shorter (1.38 Å) and two longer (1.47 Å) B–F bond length. Cl is bonded in a distorted square co-planar geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.62–2.22 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B and one Cl atom. In the fifth F site, F is bonded in a single-bond geometry to one B atom. In the sixth F site, F is bonded in a single-bond geometry to one B and one Cl atom.},
doi = {10.17188/1199479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}