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Title: Materials Data on H4CSN2 by Materials Project

Abstract

CN2H4S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.71 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735023
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; H4CSN2; C-H-N-S
OSTI Identifier:
1287783
DOI:
10.17188/1287783

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H4CSN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287783.
Persson, Kristin, & Project, Materials. Materials Data on H4CSN2 by Materials Project. United States. doi:10.17188/1287783.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H4CSN2 by Materials Project". United States. doi:10.17188/1287783. https://www.osti.gov/servlets/purl/1287783. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287783,
title = {Materials Data on H4CSN2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CN2H4S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.71 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1287783},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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