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Title: Materials Data on C6S3(N3Cl)2 by Materials Project

Abstract

CNS(CN)2CNSNCC(Cl2)NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,2,4-thiadiazole molecules; four hydrogen cyanide molecules; four CNS clusters; and four NCC(Cl2)NS clusters. In each CNS cluster, C4+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.63 Å. N+2.67- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a 2-coordinate geometry to one C4+ and one N+2.67- atom. In each NCC(Cl2)NS cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.30 Å. The C–Cl bond length is 1.78 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In themore » second N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. S2- is bonded in a distorted water-like geometry to two N+2.67- atoms. 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722472
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; C6S3(N3Cl)2; C-Cl-N-S
OSTI Identifier:
1287479
DOI:
10.17188/1287479

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on C6S3(N3Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287479.
Persson, Kristin, & Project, Materials. Materials Data on C6S3(N3Cl)2 by Materials Project. United States. doi:10.17188/1287479.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on C6S3(N3Cl)2 by Materials Project". United States. doi:10.17188/1287479. https://www.osti.gov/servlets/purl/1287479. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287479,
title = {Materials Data on C6S3(N3Cl)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CNS(CN)2CNSNCC(Cl2)NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,2,4-thiadiazole molecules; four hydrogen cyanide molecules; four CNS clusters; and four NCC(Cl2)NS clusters. In each CNS cluster, C4+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.63 Å. N+2.67- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a 2-coordinate geometry to one C4+ and one N+2.67- atom. In each NCC(Cl2)NS cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.30 Å. The C–Cl bond length is 1.78 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. S2- is bonded in a distorted water-like geometry to two N+2.67- atoms. 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 = {10.17188/1287479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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