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Title: Materials Data on H6C3SN3O2F3 by Materials Project

Abstract

C3N3H6SO2F3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C3N3H6SO2F3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The C–N bond length is 1.48 Å. All C–F bond lengths are 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one N3- and one S2- atom. The N–N bond length is 1.24 Å. The N–S bond length is 1.81 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C4+ and one N3- atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one S2- atom. The N–S bond length is 1.62 Å. There aremore » three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded to two N3- and two equivalent O2- atoms to form SN2O2 tetrahedra that share corners with two equivalent CH3N tetrahedra. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555728
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; H6C3SN3O2F3; C-F-H-N-O-S
OSTI Identifier:
1268954
DOI:
10.17188/1268954

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H6C3SN3O2F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268954.
Persson, Kristin, & Project, Materials. Materials Data on H6C3SN3O2F3 by Materials Project. United States. doi:10.17188/1268954.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H6C3SN3O2F3 by Materials Project". United States. doi:10.17188/1268954. https://www.osti.gov/servlets/purl/1268954. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268954,
title = {Materials Data on H6C3SN3O2F3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {C3N3H6SO2F3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C3N3H6SO2F3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The C–N bond length is 1.48 Å. All C–F bond lengths are 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one N3- and one S2- atom. The N–N bond length is 1.24 Å. The N–S bond length is 1.81 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C4+ and one N3- atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded to two N3- and two equivalent O2- atoms to form SN2O2 tetrahedra that share corners with two equivalent CH3N tetrahedra. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1268954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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