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Title: Materials Data on H6CNF by Materials Project

Abstract

CNH6F is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6F clusters. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.08 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.53 Å. 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 C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a single-bond geometry to one H1+ atom.

Publication Date:
Other Number(s):
mp-1096996
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:
1676910
DOI:
https://doi.org/10.17188/1676910

Citation Formats

The Materials Project. Materials Data on H6CNF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676910.
The Materials Project. Materials Data on H6CNF by Materials Project. United States. doi:https://doi.org/10.17188/1676910
The Materials Project. 2020. "Materials Data on H6CNF by Materials Project". United States. doi:https://doi.org/10.17188/1676910. https://www.osti.gov/servlets/purl/1676910. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1676910,
title = {Materials Data on H6CNF by Materials Project},
author = {The Materials Project},
abstractNote = {CNH6F is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6F clusters. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.08 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.53 Å. 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 C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a single-bond geometry to one H1+ atom.},
doi = {10.17188/1676910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}