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Title: Materials Data on CS4N2(OF)3 by Materials Project

Abstract

N2S3CF3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules, four sulfur trioxide molecules, and four N2S3 clusters. In each N2S3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one N3+ atom. In the second S site, S is bonded in a distorted single-bond geometry to one N3+ atom. In the third S site, S is bonded in a water-like geometry to two N3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555309
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; CS4N2(OF)3; C-F-N-O-S
OSTI Identifier:
1268745
DOI:
10.17188/1268745

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CS4N2(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268745.
Persson, Kristin, & Project, Materials. Materials Data on CS4N2(OF)3 by Materials Project. United States. doi:10.17188/1268745.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CS4N2(OF)3 by Materials Project". United States. doi:10.17188/1268745. https://www.osti.gov/servlets/purl/1268745. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268745,
title = {Materials Data on CS4N2(OF)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {N2S3CF3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules, four sulfur trioxide molecules, and four N2S3 clusters. In each N2S3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one N3+ atom. In the second S site, S is bonded in a distorted single-bond geometry to one N3+ atom. In the third S site, S is bonded in a water-like geometry to two N3+ atoms.},
doi = {10.17188/1268745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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