Materials Data on C3S8 by Materials Project

doi:10.17188/1204509

Title: Materials Data on C3S8 by Materials Project

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Abstract

C3S8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [1,3]dithiolo[4,5-f]pentathiepine-7-thione molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one C4+ and two S+1.50- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one C4+ and two S+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.65 Å) and two longer (1.75 Å) C–S bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one C4+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the third S+1.50- site, S+1.50- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-30078

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; C3S8; C-S

OSTI Identifier:: 1204509

DOI:: https://doi.org/10.17188/1204509

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                    The Materials Project. Materials Data on C3S8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204509.

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                    The Materials Project. Materials Data on C3S8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204509

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                    The Materials Project. 2020.  
"Materials Data on C3S8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204509.  https://www.osti.gov/servlets/purl/1204509. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1204509,

  title        = {Materials Data on C3S8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3S8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [1,3]dithiolo[4,5-f]pentathiepine-7-thione molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one C4+ and two S+1.50- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one C4+ and two S+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.65 Å) and two longer (1.75 Å) C–S bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one C4+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the third S+1.50- site, S+1.50- is bonded in a water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the fourth S+1.50- site, S+1.50- is bonded in a water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the fifth S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one C4+ and one S+1.50- atom. In the sixth S+1.50- site, S+1.50- is bonded in a water-like geometry to two C4+ atoms. In the seventh S+1.50- site, S+1.50- is bonded in a water-like geometry to two C4+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1204509},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204509

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