U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BH3NF3 by Materials Project
Abstract
BNH3F3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight BNH3F3 clusters. B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.59 Å. All B–F bond lengths are 1.41 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
- Publication Date:
- Other Number(s):
- mp-24160
- 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-F-H-N; BH3NF3; crystal structure
- OSTI Identifier:
- 1199951
- DOI:
- https://doi.org/10.17188/1199951
Citation Formats
Materials Data on BH3NF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199951.
Materials Data on BH3NF3 by Materials Project. United States. doi:https://doi.org/10.17188/1199951
2020.
"Materials Data on BH3NF3 by Materials Project". United States. doi:https://doi.org/10.17188/1199951. https://www.osti.gov/servlets/purl/1199951. Pub date:Wed Apr 29 20:00:00 EDT 2020
@article{osti_1199951,
title = {Materials Data on BH3NF3 by Materials Project},
abstractNote = {BNH3F3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight BNH3F3 clusters. B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.59 Å. All B–F bond lengths are 1.41 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.},
doi = {10.17188/1199951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}