U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BH6N by Materials Project
Abstract
NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. 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 four 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 B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1188579
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BH6N; B-H-N
- OSTI Identifier:
- 1740154
- DOI:
- https://doi.org/10.17188/1740154
Citation Formats
The Materials Project. Materials Data on BH6N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740154.
The Materials Project. Materials Data on BH6N by Materials Project. United States. doi:https://doi.org/10.17188/1740154
The Materials Project. 2020.
"Materials Data on BH6N by Materials Project". United States. doi:https://doi.org/10.17188/1740154. https://www.osti.gov/servlets/purl/1740154. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740154,
title = {Materials Data on BH6N by Materials Project},
author = {The Materials Project},
abstractNote = {NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. 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 four 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 B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.},
doi = {10.17188/1740154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}