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

Title: Materials Data on BH2OF3 by Materials Project

Abstract

BH2OF3 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boron trifluoride ,hydrate molecules. B3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The B–O bond length is 1.55 Å. There are a spread of B–F bond distances ranging from 1.38–1.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a trigonal non-coplanar geometry to one B3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one B3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707009
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; BH2OF3; B-F-H-O
OSTI Identifier:
1286285
DOI:
10.17188/1286285

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BH2OF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286285.
Persson, Kristin, & Project, Materials. Materials Data on BH2OF3 by Materials Project. United States. doi:10.17188/1286285.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BH2OF3 by Materials Project". United States. doi:10.17188/1286285. https://www.osti.gov/servlets/purl/1286285. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1286285,
title = {Materials Data on BH2OF3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BH2OF3 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boron trifluoride ,hydrate molecules. B3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The B–O bond length is 1.55 Å. There are a spread of B–F bond distances ranging from 1.38–1.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a trigonal non-coplanar geometry to one B3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one B3+ atom.},
doi = {10.17188/1286285},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: