Materials Data on SiC4(NO)4 by Materials Project

doi:10.17188/1685300

Title: Materials Data on SiC4(NO)4 by Materials Project

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Abstract

Si(NCO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraisocyanatosilane molecules. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There is one shorter (1.68 Å) and three longer (1.69 Å) Si–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.18 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry tomore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1198772

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-O-Si; SiC4(NO)4; crystal structure

OSTI Identifier:: 1685300

DOI:: https://doi.org/10.17188/1685300

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                    Materials Data on SiC4(NO)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685300.

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                    Materials Data on SiC4(NO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685300

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                    2019.  
"Materials Data on SiC4(NO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685300.  https://www.osti.gov/servlets/purl/1685300. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1685300,

  title        = {Materials Data on SiC4(NO)4 by Materials Project},

  
  abstractNote = {Si(NCO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraisocyanatosilane molecules. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There is one shorter (1.68 Å) and three longer (1.69 Å) Si–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.18 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1685300},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685300

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