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Title: Materials Data on CSN2OF2 by Materials Project

Abstract

CNC3N4SOF2(NS(O)F2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5-triazine molecules; six C3N4SOF2 clusters; and eighteen NS(O)F2 clusters. In two of the C3N4SOF2 clusters, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1+ atoms. Both C–N bond lengths are 1.34 Å. In the second C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1+ atoms. Both C–N bond lengths are 1.34 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to three N1+ atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. In the fourth N1+ site, N1+ is bonded in amore » distorted single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 1.49 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.58 Å) and one longer (1.59 Å) S–F bond length. 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 S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In four of the C3N4SOF2 clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to three N1+ atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1+ atoms. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two equivalent C4+ atoms. Both N–C bond lengths are 1.34 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 1.49 Å. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. In the fourth N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.58 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 S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In each NS(O)F2 cluster, N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.49 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.58 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 S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.« less

Publication Date:
Other Number(s):
mp-648193
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; CSN2OF2; C-F-N-O-S
OSTI Identifier:
1280807
DOI:
https://doi.org/10.17188/1280807

Citation Formats

The Materials Project. Materials Data on CSN2OF2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1280807.
The Materials Project. Materials Data on CSN2OF2 by Materials Project. United States. doi:https://doi.org/10.17188/1280807
The Materials Project. 2019. "Materials Data on CSN2OF2 by Materials Project". United States. doi:https://doi.org/10.17188/1280807. https://www.osti.gov/servlets/purl/1280807. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1280807,
title = {Materials Data on CSN2OF2 by Materials Project},
author = {The Materials Project},
abstractNote = {CNC3N4SOF2(NS(O)F2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5-triazine molecules; six C3N4SOF2 clusters; and eighteen NS(O)F2 clusters. In two of the C3N4SOF2 clusters, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1+ atoms. Both C–N bond lengths are 1.34 Å. In the second C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1+ atoms. Both C–N bond lengths are 1.34 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to three N1+ atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. In the fourth N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 1.49 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.58 Å) and one longer (1.59 Å) S–F bond length. 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 S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In four of the C3N4SOF2 clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to three N1+ atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1+ atoms. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two equivalent C4+ atoms. Both N–C bond lengths are 1.34 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 1.49 Å. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. In the fourth N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.58 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 S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In each NS(O)F2 cluster, N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.49 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.58 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 S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1280807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}