Materials Data on C10I3N4 by Materials Project

doi:10.17188/1681657

Title: Materials Data on C10I3N4 by Materials Project

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Abstract

C10N4I3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two C10N4I3 clusters. there are eight inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. The C–C bond length is 1.37 Å. The C–N bond length is 1.40 Å. In the second C+1.50+ site, C+1.50+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.41 Å) C–N bond length. In the third C+1.50+ site, C+1.50+ is bonded in a 2-coordinate geometry to two equivalent C+1.50+ atoms. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted bent 120 degrees geometry to two N3- and one I1- atom. There is one shorter (1.27 Å) and one longer (1.46 Å) C–N bond length. The C–I bond length is 2.13 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one C+1.50+ and one N3- atom. The C–C bond length is 1.26 Å. The C–N bond length is 1.26 Å. In the sixth C+1.50+ site, C+1.50+ is bonded in a linear geometry to two C+1.50+ atoms. Themore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1202855

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; C10I3N4; C-I-N

OSTI Identifier:: 1681657

DOI:: https://doi.org/10.17188/1681657

Citation Formats


                    The Materials Project. Materials Data on C10I3N4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681657.

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                    The Materials Project. Materials Data on C10I3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681657

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                    The Materials Project. 2020.  
"Materials Data on C10I3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681657.  https://www.osti.gov/servlets/purl/1681657. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1681657,

  title        = {Materials Data on C10I3N4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C10N4I3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two C10N4I3 clusters. there are eight inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. The C–C bond length is 1.37 Å. The C–N bond length is 1.40 Å. In the second C+1.50+ site, C+1.50+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.41 Å) C–N bond length. In the third C+1.50+ site, C+1.50+ is bonded in a 2-coordinate geometry to two equivalent C+1.50+ atoms. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted bent 120 degrees geometry to two N3- and one I1- atom. There is one shorter (1.27 Å) and one longer (1.46 Å) C–N bond length. The C–I bond length is 2.13 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one C+1.50+ and one N3- atom. The C–C bond length is 1.26 Å. The C–N bond length is 1.26 Å. In the sixth C+1.50+ site, C+1.50+ is bonded in a linear geometry to two C+1.50+ atoms. The C–C bond length is 1.32 Å. In the seventh C+1.50+ site, C+1.50+ is bonded in a linear geometry to two C+1.50+ atoms. The C–C bond length is 1.28 Å. In the eighth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ atom. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C+1.50+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two C+1.50+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two C+1.50+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.76 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 3.28 Å. In the third I1- site, I1- is bonded in a single-bond geometry to one C+1.50+ and one I1- atom.},

  doi          = {10.17188/1681657},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1681657

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