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

Title: Materials Data on CS4N4ClO2 by Materials Project

Abstract

CON4S4OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four N4S4OCl clusters. In each N4S4OCl cluster, there are four inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. In the fourth N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to twomore » N+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+2.50+, one O2-, and one Cl1- atom. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.09 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one S2- atom.« less

Publication Date:
Other Number(s):
mp-1200583
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; CS4N4ClO2; C-Cl-N-O-S
OSTI Identifier:
1682658
DOI:
https://doi.org/10.17188/1682658

Citation Formats

The Materials Project. Materials Data on CS4N4ClO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682658.
The Materials Project. Materials Data on CS4N4ClO2 by Materials Project. United States. doi:https://doi.org/10.17188/1682658
The Materials Project. 2020. "Materials Data on CS4N4ClO2 by Materials Project". United States. doi:https://doi.org/10.17188/1682658. https://www.osti.gov/servlets/purl/1682658. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1682658,
title = {Materials Data on CS4N4ClO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CON4S4OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four N4S4OCl clusters. In each N4S4OCl cluster, there are four inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. In the fourth N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+2.50+, one O2-, and one Cl1- atom. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.09 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one S2- atom.},
doi = {10.17188/1682658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}