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Title: Materials Data on CSNCl by Materials Project

Abstract

ClSCN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ClSCN clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to one N1-, one S2-, and one Cl1- atom. The C–N bond length is 1.49 Å. The C–S bond length is 1.86 Å. The C–Cl bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N1- and one Cl1- atom. The C–N bond length is 1.28 Å. The C–Cl bond length is 1.74 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two S2- atoms. There is one shorter (1.72 Å) and one longer (1.74 Å) N–S bond length. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N1- atoms. In the second S2- site, S2-more » is bonded in a distorted water-like geometry to one C4+ and one N1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-559889
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; CSNCl; C-Cl-N-S
OSTI Identifier:
1271113
DOI:
https://doi.org/10.17188/1271113

Citation Formats

The Materials Project. Materials Data on CSNCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271113.
The Materials Project. Materials Data on CSNCl by Materials Project. United States. doi:https://doi.org/10.17188/1271113
The Materials Project. 2020. "Materials Data on CSNCl by Materials Project". United States. doi:https://doi.org/10.17188/1271113. https://www.osti.gov/servlets/purl/1271113. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1271113,
title = {Materials Data on CSNCl by Materials Project},
author = {The Materials Project},
abstractNote = {ClSCN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ClSCN clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to one N1-, one S2-, and one Cl1- atom. The C–N bond length is 1.49 Å. The C–S bond length is 1.86 Å. The C–Cl bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N1- and one Cl1- atom. The C–N bond length is 1.28 Å. The C–Cl bond length is 1.74 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two S2- atoms. There is one shorter (1.72 Å) and one longer (1.74 Å) N–S bond length. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N1- atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one N1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1271113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}