skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CS2NF5 by Materials Project

Abstract

CNS2F5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two pentafluorosulfanyl isothiocyanate molecules. C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.23 Å. The C–S bond length is 1.55 Å. N5+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.60–1.62 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ atom. There are five 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 the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1-more » is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555513
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; CS2NF5; C-F-N-S
OSTI Identifier:
1268848
DOI:
10.17188/1268848

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CS2NF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268848.
Persson, Kristin, & Project, Materials. Materials Data on CS2NF5 by Materials Project. United States. doi:10.17188/1268848.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CS2NF5 by Materials Project". United States. doi:10.17188/1268848. https://www.osti.gov/servlets/purl/1268848. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268848,
title = {Materials Data on CS2NF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CNS2F5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two pentafluorosulfanyl isothiocyanate molecules. C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.23 Å. The C–S bond length is 1.55 Å. N5+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.60–1.62 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ atom. There are five 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 the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1268848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: