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Title: Materials Data on BH9(CO)3 by Materials Project

Abstract

B(OCH3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two trimethyl borate molecules. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a bent 120 degrees geometry to one B3+ and one C2- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558506
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; BH9(CO)3; B-C-H-O
OSTI Identifier:
1270368
DOI:
10.17188/1270368

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BH9(CO)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270368.
Persson, Kristin, & Project, Materials. Materials Data on BH9(CO)3 by Materials Project. United States. doi:10.17188/1270368.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BH9(CO)3 by Materials Project". United States. doi:10.17188/1270368. https://www.osti.gov/servlets/purl/1270368. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1270368,
title = {Materials Data on BH9(CO)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {B(OCH3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two trimethyl borate molecules. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a bent 120 degrees geometry to one B3+ and one C2- atom.},
doi = {10.17188/1270368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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