Materials Data on CSN2 by Materials Project

doi:10.17188/1652650

Title: Materials Data on CSN2 by Materials Project

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Abstract

CN2S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminothiocyanate molecules. C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.87 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-1182147

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-N-S; CSN2; crystal structure

OSTI Identifier:: 1652650

DOI:: https://doi.org/10.17188/1652650

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                    Materials Data on CSN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652650.

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                    Materials Data on CSN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652650

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                    2020.  
"Materials Data on CSN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652650.  https://www.osti.gov/servlets/purl/1652650. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1652650,

  title        = {Materials Data on CSN2 by Materials Project},

  
  abstractNote = {CN2S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminothiocyanate molecules. C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.87 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom.},

  doi          = {10.17188/1652650},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1652650

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Materials Data on CSN2 by Materials Project

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CN2S is High Pressure Cadmuum Telluride-derived structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two amino-isothiocyanate molecules. C4+ is bonded in a linear geometry to one N1- and one S2- atom. The C–N bond length is 1.23 Å. The C–S bond length is 1.57 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted linear geometry to one C4+ and one N1- atom. The N–N bond length is 1.20 Å. In the second N1- site, N1- is bonded in a single-bond geometry to onemore »« less
Materials Data on CSN2 by Materials Project

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CN2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminothiocyanate molecules. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.87 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted single-bond geometrymore » to one C4+ and one N1- atom.« less
Materials Data on CSN2 by Materials Project

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CN2S crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of four CN2S ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a linear geometry to two equivalent N1- atoms. Both C–N bond lengths are 1.22 Å. N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.67 Å. S2- is bonded in an L-shaped geometry to two equivalent N1- atoms.
Materials Data on CSN2 by Materials Project

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CN2S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.82 Å. N1- is bonded in a 2-coordinate geometry to one C4+ and two equivalent S2- atoms. There are one shorter (1.75 Å) and one longer (2.77 Å) N–S bond lengths. S2- is bonded in a 5-coordinate geometry to one C4+ and four equivalent N1- atoms.
Materials Data on CSN2 by Materials Project

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CNNS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and four NS clusters. In each NS cluster, N1- is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. S2- is bonded in a distorted single-bond geometry to one N1- atom.

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