Materials Data on C3S7O by Materials Project

doi:10.17188/1667236

Title: Materials Data on C3S7O by Materials Project

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Abstract

C3S7O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two C3S7O sheets oriented in the (0, 0, 1) direction. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one C4+ and two S+1.43- 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 trigonal planar geometry to one C4+ and two S+1.43- 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 distorted single-bond geometry to two S+1.43- and one O2- atom. Both C–S bond lengths are 1.79 Å. The C–O bond length is 1.22 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one C4+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the second S+1.43- site, S+1.43- is bonded in a distorted T-shaped geometry to two S+1.43- and one O2- atom. The S–S bond length ismore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1192192

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; C3S7O; C-O-S

OSTI Identifier:: 1667236

DOI:: https://doi.org/10.17188/1667236

Citation Formats


                    The Materials Project. Materials Data on C3S7O by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1667236.

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                    The Materials Project. Materials Data on C3S7O by Materials Project.  United States.  doi:https://doi.org/10.17188/1667236

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                    The Materials Project. 2019.  
"Materials Data on C3S7O by Materials Project".  United States.  doi:https://doi.org/10.17188/1667236.  https://www.osti.gov/servlets/purl/1667236. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1667236,

  title        = {Materials Data on C3S7O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3S7O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two C3S7O sheets oriented in the (0, 0, 1) direction. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one C4+ and two S+1.43- 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 trigonal planar geometry to one C4+ and two S+1.43- 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 distorted single-bond geometry to two S+1.43- and one O2- atom. Both C–S bond lengths are 1.79 Å. The C–O bond length is 1.22 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one C4+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the second S+1.43- site, S+1.43- is bonded in a distorted T-shaped geometry to two S+1.43- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.50 Å. In the third S+1.43- site, S+1.43- is bonded in a distorted T-shaped geometry to two S+1.43- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.44 Å. In the fourth S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms. The S–S bond length is 2.06 Å. In the fifth S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one C4+ and one S+1.43- atom. In the sixth S+1.43- site, S+1.43- is bonded in a water-like geometry to two C4+ atoms. In the seventh S+1.43- site, S+1.43- is bonded in a water-like geometry to two C4+ atoms. O2- is bonded in a single-bond geometry to one C4+ and two S+1.43- atoms.},

  doi          = {10.17188/1667236},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1667236

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