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Title: Materials Data on CS2NClO2 by Materials Project

Abstract

CNS2O2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CNS2O2Cl clusters. C4+ is bonded in a 3-coordinate geometry to one S2-, one O2-, and one Cl1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–Cl bond length is 1.78 Å. N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.65 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one N5+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one N5+ and one O2- atom. The S–O bond length is 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-23150
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; CS2NClO2; C-Cl-N-O-S
OSTI Identifier:
1199270
DOI:
https://doi.org/10.17188/1199270

Citation Formats

The Materials Project. Materials Data on CS2NClO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199270.
The Materials Project. Materials Data on CS2NClO2 by Materials Project. United States. doi:https://doi.org/10.17188/1199270
The Materials Project. 2020. "Materials Data on CS2NClO2 by Materials Project". United States. doi:https://doi.org/10.17188/1199270. https://www.osti.gov/servlets/purl/1199270. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1199270,
title = {Materials Data on CS2NClO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CNS2O2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CNS2O2Cl clusters. C4+ is bonded in a 3-coordinate geometry to one S2-, one O2-, and one Cl1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–Cl bond length is 1.78 Å. N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.65 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one N5+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one N5+ and one O2- atom. The S–O bond length is 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1199270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}