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Title: Materials Data on BH3NF3 by Materials Project

Abstract

BNH3F3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight BNH3F3 clusters. B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.59 Å. All B–F bond lengths are 1.41 Å. 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 three 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. 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 single-bond geometry to one B3+ atom.

Publication Date:
Other Number(s):
mp-24160
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; BH3NF3; B-F-H-N
OSTI Identifier:
1199951
DOI:
https://doi.org/10.17188/1199951

Citation Formats

The Materials Project. Materials Data on BH3NF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199951.
The Materials Project. Materials Data on BH3NF3 by Materials Project. United States. doi:https://doi.org/10.17188/1199951
The Materials Project. 2020. "Materials Data on BH3NF3 by Materials Project". United States. doi:https://doi.org/10.17188/1199951. https://www.osti.gov/servlets/purl/1199951. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1199951,
title = {Materials Data on BH3NF3 by Materials Project},
author = {The Materials Project},
abstractNote = {BNH3F3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight BNH3F3 clusters. B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.59 Å. All B–F bond lengths are 1.41 Å. 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 three 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. 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 single-bond geometry to one B3+ atom.},
doi = {10.17188/1199951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}