Materials Data on ZnAs2C12(NF)12 by Materials Project

doi:10.17188/1269088

Title: Materials Data on ZnAs2C12(NF)12 by Materials Project

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Abstract

Zn(CN)6(CN)6(AsF6)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hydrogen cyanide molecules, six AsF6 clusters, and three Zn(CN)6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As atom. In each Zn(CN)6 cluster, Zn2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Zn–N bond lengths are 2.15 Å. C+3.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Zn2+ and one C+3.83+ atom.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-555971

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; ZnAs2C12(NF)12; As-C-F-N-Zn

OSTI Identifier:: 1269088

DOI:: https://doi.org/10.17188/1269088

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                    The Materials Project. Materials Data on ZnAs2C12(NF)12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269088.

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                    The Materials Project. Materials Data on ZnAs2C12(NF)12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269088

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                    The Materials Project. 2020.  
"Materials Data on ZnAs2C12(NF)12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269088.  https://www.osti.gov/servlets/purl/1269088. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1269088,

  title        = {Materials Data on ZnAs2C12(NF)12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn(CN)6(CN)6(AsF6)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hydrogen cyanide molecules, six AsF6 clusters, and three Zn(CN)6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As atom. In each Zn(CN)6 cluster, Zn2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Zn–N bond lengths are 2.15 Å. C+3.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Zn2+ and one C+3.83+ atom.},

  doi          = {10.17188/1269088},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269088

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