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Title: Materials Data on BH12C3N by Materials Project

Abstract

C3H12NB is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three C3H12NB clusters. B3+ is bonded to one N3- and three equivalent H1+ atoms to form BH3N tetrahedra that share corners with three equivalent CH3N tetrahedra. The B–N bond length is 1.63 Å. All B–H bond lengths are 1.22 Å. C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three equivalent C4- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1182357
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; BH12C3N; B-C-H-N
OSTI Identifier:
1689737
DOI:
https://doi.org/10.17188/1689737

Citation Formats

The Materials Project. Materials Data on BH12C3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689737.
The Materials Project. Materials Data on BH12C3N by Materials Project. United States. doi:https://doi.org/10.17188/1689737
The Materials Project. 2020. "Materials Data on BH12C3N by Materials Project". United States. doi:https://doi.org/10.17188/1689737. https://www.osti.gov/servlets/purl/1689737. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1689737,
title = {Materials Data on BH12C3N by Materials Project},
author = {The Materials Project},
abstractNote = {C3H12NB is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three C3H12NB clusters. B3+ is bonded to one N3- and three equivalent H1+ atoms to form BH3N tetrahedra that share corners with three equivalent CH3N tetrahedra. The B–N bond length is 1.63 Å. All B–H bond lengths are 1.22 Å. C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three equivalent C4- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.},
doi = {10.17188/1689737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}