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Title: Materials Data on HC12N3F10 by Materials Project

Abstract

C4N3HF2(CF)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two fluoromethane molecules and four C4N3HF2 clusters. In each C4N3HF2 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one C+1.50+, one N3-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two N3- and two F1- atoms. The N–N bond length is 1.28 Å. There are one shorter (2.70 Å) and one longermore » (2.73 Å) N–F bond lengths. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C+1.50+ and one N3- atom. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212737
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; HC12N3F10; C-F-H-N
OSTI Identifier:
1681391
DOI:
https://doi.org/10.17188/1681391

Citation Formats

The Materials Project. Materials Data on HC12N3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681391.
The Materials Project. Materials Data on HC12N3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1681391
The Materials Project. 2020. "Materials Data on HC12N3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1681391. https://www.osti.gov/servlets/purl/1681391. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1681391,
title = {Materials Data on HC12N3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {C4N3HF2(CF)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two fluoromethane molecules and four C4N3HF2 clusters. In each C4N3HF2 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one C+1.50+, one N3-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two N3- and two F1- atoms. The N–N bond length is 1.28 Å. There are one shorter (2.70 Å) and one longer (2.73 Å) N–F bond lengths. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C+1.50+ and one N3- atom. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom.},
doi = {10.17188/1681391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}