U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on B3H12N by Materials Project
Abstract
B3H8NH4 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four ammonium molecules and four B3H8 clusters. In each B3H8 cluster, there are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.45 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms.
- Publication Date:
- Other Number(s):
- mp-1200862
- 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-H-N; B3H12N; crystal structure
- OSTI Identifier:
- 1727009
- DOI:
- https://doi.org/10.17188/1727009
Citation Formats
Materials Data on B3H12N by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1727009.
Materials Data on B3H12N by Materials Project. United States. doi:https://doi.org/10.17188/1727009
2019.
"Materials Data on B3H12N by Materials Project". United States. doi:https://doi.org/10.17188/1727009. https://www.osti.gov/servlets/purl/1727009. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1727009,
title = {Materials Data on B3H12N by Materials Project},
abstractNote = {B3H8NH4 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four ammonium molecules and four B3H8 clusters. In each B3H8 cluster, there are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.45 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms.},
doi = {10.17188/1727009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}