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

Title: Materials Data on B2H10C2NClO3 by Materials Project

Abstract

CH3BCNH6OBHO2Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen carbon molecules, two BCNH6O clusters, and two BHO2Cl clusters. In each BCNH6O cluster, B3+ is bonded in a distorted single-bond geometry to one O2- atom. The B–O bond length is 0.99 Å. C3- is bonded in a 2-coordinate geometry to one N3- and four H1+ atoms. The C–N bond length is 1.11 Å. There are a spread of C–H bond distances ranging from 0.89–1.63 Å. N3- is bonded in a 2-coordinate geometry to one C3- and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.85–1.56 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one C3- and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.31 Å. In the fifth H1+ site, H1+ is bonded in a distortedmore » single-bond geometry to one C3-, one N3-, and one O2- atom. The H–O bond length is 1.60 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 2-coordinate geometry to one B3+ and two H1+ atoms. In each BHO2Cl cluster, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.81 Å) B–O bond length. H1+ is bonded in a linear geometry to one O2- and one Cl1- atom. The H–O bond length is 0.77 Å. The H–Cl bond length is 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554598
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; B2H10C2NClO3; B-C-Cl-H-N-O
OSTI Identifier:
1267971
DOI:
10.17188/1267971

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on B2H10C2NClO3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1267971.
Persson, Kristin, & Project, Materials. Materials Data on B2H10C2NClO3 by Materials Project. United States. doi:10.17188/1267971.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on B2H10C2NClO3 by Materials Project". United States. doi:10.17188/1267971. https://www.osti.gov/servlets/purl/1267971. Pub date:Thu Mar 06 00:00:00 EST 2014
@article{osti_1267971,
title = {Materials Data on B2H10C2NClO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CH3BCNH6OBHO2Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen carbon molecules, two BCNH6O clusters, and two BHO2Cl clusters. In each BCNH6O cluster, B3+ is bonded in a distorted single-bond geometry to one O2- atom. The B–O bond length is 0.99 Å. C3- is bonded in a 2-coordinate geometry to one N3- and four H1+ atoms. The C–N bond length is 1.11 Å. There are a spread of C–H bond distances ranging from 0.89–1.63 Å. N3- is bonded in a 2-coordinate geometry to one C3- and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.85–1.56 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one C3- and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.31 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one C3-, one N3-, and one O2- atom. The H–O bond length is 1.60 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 2-coordinate geometry to one B3+ and two H1+ atoms. In each BHO2Cl cluster, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.81 Å) B–O bond length. H1+ is bonded in a linear geometry to one O2- and one Cl1- atom. The H–O bond length is 0.77 Å. The H–Cl bond length is 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one H1+ atom.},
doi = {10.17188/1267971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

Dataset:

Save / Share: