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Title: Materials Data on CuC8S4N4Cl by Materials Project

Abstract

CuC8N4S4Cl crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.35 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.34 Å. The C–N bond length is 1.19 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted bent 150 degrees geometry to one C+2.50+ and one S2- atom. The C–S bond length is 1.58 Å. N3- is bonded in a distorted single-bond geometry to one C+2.50+ and one Cl1- atom. The N–Cl bond length is 2.62 Å. S2- is bonded in a distorted water-like geometry to one Cu1+ and one C+2.50+ atom. Cl1- is bonded in a square co-planar geometry to four equivalent N3- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1189777
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CuC8S4N4Cl; C-Cl-Cu-N-S
OSTI Identifier:
1748765
DOI:
https://doi.org/10.17188/1748765

Citation Formats

The Materials Project. Materials Data on CuC8S4N4Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748765.
The Materials Project. Materials Data on CuC8S4N4Cl by Materials Project. United States. doi:https://doi.org/10.17188/1748765
The Materials Project. 2020. "Materials Data on CuC8S4N4Cl by Materials Project". United States. doi:https://doi.org/10.17188/1748765. https://www.osti.gov/servlets/purl/1748765. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748765,
title = {Materials Data on CuC8S4N4Cl by Materials Project},
author = {The Materials Project},
abstractNote = {CuC8N4S4Cl crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.35 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.34 Å. The C–N bond length is 1.19 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted bent 150 degrees geometry to one C+2.50+ and one S2- atom. The C–S bond length is 1.58 Å. N3- is bonded in a distorted single-bond geometry to one C+2.50+ and one Cl1- atom. The N–Cl bond length is 2.62 Å. S2- is bonded in a distorted water-like geometry to one Cu1+ and one C+2.50+ atom. Cl1- is bonded in a square co-planar geometry to four equivalent N3- atoms.},
doi = {10.17188/1748765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}