Materials Data on Zn3Fe2(CN)12 by Materials Project

doi:10.17188/1275522

Title: Materials Data on Zn3Fe2(CN)12 by Materials Project

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Abstract

(Fe)2(Zn(CN)4)3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twelve iron molecules and eighteen Zn(CN)4 clusters. In each Zn(CN)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–N bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-570107

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; Zn3Fe2(CN)12; C-Fe-N-Zn

OSTI Identifier:: 1275522

DOI:: https://doi.org/10.17188/1275522

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                    The Materials Project. Materials Data on Zn3Fe2(CN)12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275522.

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                    The Materials Project. Materials Data on Zn3Fe2(CN)12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275522

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                    The Materials Project. 2020.  
"Materials Data on Zn3Fe2(CN)12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275522.  https://www.osti.gov/servlets/purl/1275522. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1275522,

  title        = {Materials Data on Zn3Fe2(CN)12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Fe)2(Zn(CN)4)3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twelve iron molecules and eighteen Zn(CN)4 clusters. In each Zn(CN)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–N bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.},

  doi          = {10.17188/1275522},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1275522

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