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Title: Materials Data on H6CNF by Materials Project

Abstract

CNH6F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CNH6F sheets oriented in the (0, 0, 1) direction. C2- is bonded in a tetrahedral geometry to one N3- and three equivalent H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C2- and three equivalent H1+ atoms. All N–H bond lengths are 1.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent H1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554051
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; H6CNF; C-F-H-N
OSTI Identifier:
1267710
DOI:
10.17188/1267710

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H6CNF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267710.
Persson, Kristin, & Project, Materials. Materials Data on H6CNF by Materials Project. United States. doi:10.17188/1267710.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H6CNF by Materials Project". United States. doi:10.17188/1267710. https://www.osti.gov/servlets/purl/1267710. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267710,
title = {Materials Data on H6CNF by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CNH6F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CNH6F sheets oriented in the (0, 0, 1) direction. C2- is bonded in a tetrahedral geometry to one N3- and three equivalent H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C2- and three equivalent H1+ atoms. All N–H bond lengths are 1.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent H1+ atoms.},
doi = {10.17188/1267710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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