U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaB2F8 by Materials Project
Abstract
BaB2F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.12 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are sixteen inequivalent F1- sites. In themore »
- Publication Date:
- Other Number(s):
- mp-662570
- 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-Ba-F; BaB2F8; crystal structure
- OSTI Identifier:
- 1281419
- DOI:
- https://doi.org/10.17188/1281419
Citation Formats
Materials Data on BaB2F8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281419.
Materials Data on BaB2F8 by Materials Project. United States. doi:https://doi.org/10.17188/1281419
2020.
"Materials Data on BaB2F8 by Materials Project". United States. doi:https://doi.org/10.17188/1281419. https://www.osti.gov/servlets/purl/1281419. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1281419,
title = {Materials Data on BaB2F8 by Materials Project},
abstractNote = {BaB2F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.12 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom.},
doi = {10.17188/1281419},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}