skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BH8CN by Materials Project

Abstract

BCNH8 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCNH8 clusters. B3+ is bonded to one N3- and three H+0.50+ atoms to form BH3N tetrahedra that share a cornercorner with one CH3N tetrahedra. The B–N bond length is 1.60 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. C4- is bonded to one N3- and three H+0.50+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one B3+, one C4-, and two equivalent H+0.50+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry tomore » one B3+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3+ atom.« less

Publication Date:
Other Number(s):
mp-567989
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BH8CN; B-C-H-N
OSTI Identifier:
1274164
DOI:
https://doi.org/10.17188/1274164

Citation Formats

The Materials Project. Materials Data on BH8CN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274164.
The Materials Project. Materials Data on BH8CN by Materials Project. United States. doi:https://doi.org/10.17188/1274164
The Materials Project. 2020. "Materials Data on BH8CN by Materials Project". United States. doi:https://doi.org/10.17188/1274164. https://www.osti.gov/servlets/purl/1274164. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1274164,
title = {Materials Data on BH8CN by Materials Project},
author = {The Materials Project},
abstractNote = {BCNH8 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCNH8 clusters. B3+ is bonded to one N3- and three H+0.50+ atoms to form BH3N tetrahedra that share a cornercorner with one CH3N tetrahedra. The B–N bond length is 1.60 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. C4- is bonded to one N3- and three H+0.50+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one B3+, one C4-, and two equivalent H+0.50+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3+ atom.},
doi = {10.17188/1274164},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}