DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CuH12C5S4N by Materials Project

Abstract

CuCS4N(CH3)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight tetramethylammonium molecules and two CuCS4 sheets oriented in the (0, 0, 1) direction. In each CuCS4 sheet, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.40 Å. C+0.40- is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.70–1.74 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C+0.40- atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one S2- atom. The S–S bond length is 2.07 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+0.40- atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one C+0.40- and one S2- atom.

Authors:
Publication Date:
Other Number(s):
mp-600172
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; CuH12C5S4N; C-Cu-H-N-S
OSTI Identifier:
1184645
DOI:
https://doi.org/10.17188/1184645

Citation Formats

The Materials Project. Materials Data on CuH12C5S4N by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1184645.
The Materials Project. Materials Data on CuH12C5S4N by Materials Project. United States. doi:https://doi.org/10.17188/1184645
The Materials Project. 2014. "Materials Data on CuH12C5S4N by Materials Project". United States. doi:https://doi.org/10.17188/1184645. https://www.osti.gov/servlets/purl/1184645. Pub date:Fri Mar 07 00:00:00 EST 2014
@article{osti_1184645,
title = {Materials Data on CuH12C5S4N by Materials Project},
author = {The Materials Project},
abstractNote = {CuCS4N(CH3)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight tetramethylammonium molecules and two CuCS4 sheets oriented in the (0, 0, 1) direction. In each CuCS4 sheet, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.40 Å. C+0.40- is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.70–1.74 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C+0.40- atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one S2- atom. The S–S bond length is 2.07 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+0.40- atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one C+0.40- and one S2- atom.},
doi = {10.17188/1184645},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Mar 07 00:00:00 EST 2014},
month = {Fri Mar 07 00:00:00 EST 2014}
}