Materials Data on H8CN2(ClO5)2 by Materials Project

doi:10.17188/1183998

Title: Materials Data on H8CN2(ClO5)2 by Materials Project

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Abstract

CH8(NO)2(ClO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four [methanediylbis(oxy)]diammonium molecules and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

Publication Date:: 2020-04-28

Other Number(s):: mp-560730

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-Cl-H-N-O; crystal structure; H8CN2(ClO5)2

OSTI Identifier:: 1183998

DOI:: https://doi.org/10.17188/1183998

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                    Materials Data on H8CN2(ClO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1183998.

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                    Materials Data on H8CN2(ClO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1183998

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                    2020.  
"Materials Data on H8CN2(ClO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1183998.  https://www.osti.gov/servlets/purl/1183998. Pub date:Tue Apr 28 20:00:00 EDT 2020

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@article{osti_1183998,

  title        = {Materials Data on H8CN2(ClO5)2 by Materials Project},

  
  abstractNote = {CH8(NO)2(ClO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four [methanediylbis(oxy)]diammonium molecules and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.},

  doi          = {10.17188/1183998},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1183998

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