Materials Data on CuH12C5S4N by Materials Project

doi:10.17188/1285338

Title: Materials Data on CuH12C5S4N by Materials Project

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Abstract

CuCS4N(CH3)4 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and two CuCS4 clusters. In each CuCS4 cluster, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Cu–S bond lengths. 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 1.69–1.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C+0.40- and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one C+0.40- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C+0.40- atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one S2- atom.

Authors:: The Materials Project

Publication Date:: 2014-08-21

Other Number(s):: mp-698375

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:: 1285338

DOI:: https://doi.org/10.17188/1285338

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                    The Materials Project. Materials Data on CuH12C5S4N by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1285338.

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                    The Materials Project. Materials Data on CuH12C5S4N by Materials Project.  United States.  doi:https://doi.org/10.17188/1285338

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                    The Materials Project. 2014.  
"Materials Data on CuH12C5S4N by Materials Project".  United States.  doi:https://doi.org/10.17188/1285338.  https://www.osti.gov/servlets/purl/1285338. Pub date:Thu Aug 21 00:00:00 EDT 2014

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@article{osti_1285338,

  title        = {Materials Data on CuH12C5S4N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuCS4N(CH3)4 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and two CuCS4 clusters. In each CuCS4 cluster, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Cu–S bond lengths. 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 1.69–1.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C+0.40- and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one C+0.40- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C+0.40- atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one S2- atom.},

  doi          = {10.17188/1285338},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1285338

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