Materials Data on C3S4O by Materials Project

doi:10.17188/1694870

Title: Materials Data on C3S4O by Materials Project

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Abstract

C3S4O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one C3S4O sheet oriented in the (0, 0, 1) direction. there are six inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- 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 C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the third C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203167

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; C3S4O; C-O-S

OSTI Identifier:: 1694870

DOI:: https://doi.org/10.17188/1694870

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                    The Materials Project. Materials Data on C3S4O by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1694870.

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                    The Materials Project. Materials Data on C3S4O by Materials Project.  United States.  doi:https://doi.org/10.17188/1694870

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                    The Materials Project. 2019.  
"Materials Data on C3S4O by Materials Project".  United States.  doi:https://doi.org/10.17188/1694870.  https://www.osti.gov/servlets/purl/1694870. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1694870,

  title        = {Materials Data on C3S4O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3S4O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one C3S4O sheet oriented in the (0, 0, 1) direction. there are six inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- 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 C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the third C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) C–S bond length. The C–O bond length is 1.22 Å. In the sixth C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. Both C–S bond lengths are 1.79 Å. The C–O bond length is 1.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two C+3.33+ and two equivalent O2- atoms. There are one shorter (3.23 Å) and one longer (3.38 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two C+3.33+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two C+3.33+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two C+3.33+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two C+3.33+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one C+3.33+ and one S2- atom. The S–S bond length is 2.07 Å. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two S2- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.49 Å. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one C+3.33+ and one S2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and two equivalent S2- atoms.},

  doi          = {10.17188/1694870},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1694870

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