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Title: Materials Data on H7C2S2N4ClO3 by Materials Project

Abstract

(C2N4H7S2O3)2Cl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four C2N4H7S2O3 clusters. In each C2N4H7S2O3 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N1- and two S2- atoms. The C–N bond length is 1.30 Å. There is one shorter (1.74 Å) and one longer (1.80 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.31 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.73 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N1- site, N1- is bonded in a 2-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.06 Å. In the third N1- site, N1- is bonded inmore » a distorted single-bond geometry to one C4+ and one N1- atom. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.60 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.66 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1-, and two O2- atoms. Both S–O bond lengths are 1.44 Å. There are three 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 S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1201712
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; H7C2S2N4ClO3; C-Cl-H-N-O-S
OSTI Identifier:
1677018
DOI:
https://doi.org/10.17188/1677018

Citation Formats

The Materials Project. Materials Data on H7C2S2N4ClO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677018.
The Materials Project. Materials Data on H7C2S2N4ClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1677018
The Materials Project. 2019. "Materials Data on H7C2S2N4ClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1677018. https://www.osti.gov/servlets/purl/1677018. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677018,
title = {Materials Data on H7C2S2N4ClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {(C2N4H7S2O3)2Cl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four C2N4H7S2O3 clusters. In each C2N4H7S2O3 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N1- and two S2- atoms. The C–N bond length is 1.30 Å. There is one shorter (1.74 Å) and one longer (1.80 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.31 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.73 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N1- site, N1- is bonded in a 2-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.06 Å. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.60 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.66 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1-, and two O2- atoms. Both S–O bond lengths are 1.44 Å. There are three 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 S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.},
doi = {10.17188/1677018},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}