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Title: Materials Data on H5CSN2ClO4 by Materials Project

Abstract

NH2CNH3SO4Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and two CNH3SO4Cl clusters. In each CNH3SO4Cl cluster, C4+ is bonded in a distorted trigonal planar geometry to one N1+, one S2-, and one O2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.69 Å. The C–O bond length is 1.36 Å. N1+ is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three 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 O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 1.95 Å. The H–O bond length is 1.06 Å. S2- is bonded in a water-like geometry to one C4+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1-more » atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Cl1- atom. The O–Cl bond length is 1.66 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707816
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; H5CSN2ClO4; C-Cl-H-N-O-S
OSTI Identifier:
1286479
DOI:
10.17188/1286479

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H5CSN2ClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286479.
Persson, Kristin, & Project, Materials. Materials Data on H5CSN2ClO4 by Materials Project. United States. doi:10.17188/1286479.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H5CSN2ClO4 by Materials Project". United States. doi:10.17188/1286479. https://www.osti.gov/servlets/purl/1286479. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1286479,
title = {Materials Data on H5CSN2ClO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NH2CNH3SO4Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and two CNH3SO4Cl clusters. In each CNH3SO4Cl cluster, C4+ is bonded in a distorted trigonal planar geometry to one N1+, one S2-, and one O2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.69 Å. The C–O bond length is 1.36 Å. N1+ is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three 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 O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 1.95 Å. The H–O bond length is 1.06 Å. S2- is bonded in a water-like geometry to one C4+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Cl1- atom. The O–Cl bond length is 1.66 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.},
doi = {10.17188/1286479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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