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Title: Materials Data on CuH9C4S4N by Materials Project

Abstract

CuCS4C3NH9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four trimethylamine molecules and one CuCS4 sheet oriented in the (1, 1, 0) direction. In the CuCS4 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.35 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.68–1.76 Å. In the second C site, C is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.69–1.76 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2-more » is bonded in a water-like geometry to one C and one S2- atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S2- atom. The S–S bond length is 2.03 Å. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one C and one S2- atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom. In the eighth S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-738675
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; CuH9C4S4N; C-Cu-H-N-S
OSTI Identifier:
1287901
DOI:
10.17188/1287901

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH9C4S4N by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1287901.
Persson, Kristin, & Project, Materials. Materials Data on CuH9C4S4N by Materials Project. United States. doi:10.17188/1287901.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CuH9C4S4N by Materials Project". United States. doi:10.17188/1287901. https://www.osti.gov/servlets/purl/1287901. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1287901,
title = {Materials Data on CuH9C4S4N by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuCS4C3NH9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four trimethylamine molecules and one CuCS4 sheet oriented in the (1, 1, 0) direction. In the CuCS4 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.35 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.68–1.76 Å. In the second C site, C is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.69–1.76 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a water-like geometry to one C and one S2- atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S2- atom. The S–S bond length is 2.03 Å. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one C and one S2- atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom. In the eighth S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom.},
doi = {10.17188/1287901},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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