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Title: Materials Data on CuH4C2S2N2Cl by Materials Project

Abstract

CuC2N2H4S2Cl crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CuC2N2H4S2Cl ribbons oriented in the (1, 0, 0) direction. Cu1+ is bonded to three S2- and one Cl1- atom to form distorted corner-sharing CuS3Cl tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.66 Å. The Cu–Cl bond length is 2.33 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.70 Å. In the second C3+ site, C3+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.69 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. Both N–H bond lengthsmore » are 1.03 Å. There are four 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one C3+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721604
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; CuH4C2S2N2Cl; C-Cl-Cu-H-N-S
OSTI Identifier:
1287377
DOI:
10.17188/1287377

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH4C2S2N2Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287377.
Persson, Kristin, & Project, Materials. Materials Data on CuH4C2S2N2Cl by Materials Project. United States. doi:10.17188/1287377.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuH4C2S2N2Cl by Materials Project". United States. doi:10.17188/1287377. https://www.osti.gov/servlets/purl/1287377. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287377,
title = {Materials Data on CuH4C2S2N2Cl by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuC2N2H4S2Cl crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CuC2N2H4S2Cl ribbons oriented in the (1, 0, 0) direction. Cu1+ is bonded to three S2- and one Cl1- atom to form distorted corner-sharing CuS3Cl tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.66 Å. The Cu–Cl bond length is 2.33 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.70 Å. In the second C3+ site, C3+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.69 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one C3+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom.},
doi = {10.17188/1287377},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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