Materials Data on CrC6N12(ClO3)3 by Materials Project

doi:10.17188/1757587

Title: Materials Data on CrC6N12(ClO3)3 by Materials Project

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Abstract

CrC6(N2O)6(ClO)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hypochlorous acid molecules and six CrC6(N2O)6 clusters. In each CrC6(N2O)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.03 Å. C4+ is bonded in a 1-coordinate geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1204712

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; CrC6N12(ClO3)3; C-Cl-Cr-N-O

OSTI Identifier:: 1757587

DOI:: https://doi.org/10.17188/1757587

Citation Formats


                    The Materials Project. Materials Data on CrC6N12(ClO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757587.

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                    The Materials Project. Materials Data on CrC6N12(ClO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757587

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                    The Materials Project. 2020.  
"Materials Data on CrC6N12(ClO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757587.  https://www.osti.gov/servlets/purl/1757587. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757587,

  title        = {Materials Data on CrC6N12(ClO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrC6(N2O)6(ClO)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hypochlorous acid molecules and six CrC6(N2O)6 clusters. In each CrC6(N2O)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.03 Å. C4+ is bonded in a 1-coordinate geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C4+ atom.},

  doi          = {10.17188/1757587},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1757587

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