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Title: Materials Data on BH5CN2 by Materials Project

Abstract

BCN2H5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four BCN2H5 clusters. B3+ is bonded in a tetrahedral geometry to one C2-, one N3-, and two H1+ atoms. The B–C bond length is 1.57 Å. The B–N bond length is 1.59 Å. There is one shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. C2- is bonded in a linear geometry to one B3+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C2- atom. In the second N3- site, 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 five 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3+more » atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.« less

Publication Date:
Other Number(s):
mp-696210
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; BH5CN2; B-C-H-N
OSTI Identifier:
1281991
DOI:
https://doi.org/10.17188/1281991

Citation Formats

The Materials Project. Materials Data on BH5CN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281991.
The Materials Project. Materials Data on BH5CN2 by Materials Project. United States. doi:https://doi.org/10.17188/1281991
The Materials Project. 2020. "Materials Data on BH5CN2 by Materials Project". United States. doi:https://doi.org/10.17188/1281991. https://www.osti.gov/servlets/purl/1281991. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1281991,
title = {Materials Data on BH5CN2 by Materials Project},
author = {The Materials Project},
abstractNote = {BCN2H5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four BCN2H5 clusters. B3+ is bonded in a tetrahedral geometry to one C2-, one N3-, and two H1+ atoms. The B–C bond length is 1.57 Å. The B–N bond length is 1.59 Å. There is one shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. C2- is bonded in a linear geometry to one B3+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C2- atom. In the second N3- site, 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 five 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.},
doi = {10.17188/1281991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}