Materials Data on Fe(CN)6 by Materials Project

doi:10.17188/1730308

Title: Materials Data on Fe(CN)6 by Materials Project

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Abstract

Fe(CN)6 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ferrocyanic acid molecules. Fe2+ is bonded in an octahedral geometry to six C+2.67+ atoms. There are a spread of Fe–C bond distances ranging from 1.90–1.92 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+2.67+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+2.67+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C+2.67+ atom.

Publication Date:: Fri Jan 11 23:00:00 EST 2019

Other Number(s):: mp-1212815

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-Fe-N; Fe(CN)6; crystal structure

OSTI Identifier:: 1730308

DOI:: https://doi.org/10.17188/1730308

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                    Materials Data on Fe(CN)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1730308.

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                    Materials Data on Fe(CN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730308

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                    2019.  
"Materials Data on Fe(CN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730308.  https://www.osti.gov/servlets/purl/1730308. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1730308,

  title        = {Materials Data on Fe(CN)6 by Materials Project},

  
  abstractNote = {Fe(CN)6 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ferrocyanic acid molecules. Fe2+ is bonded in an octahedral geometry to six C+2.67+ atoms. There are a spread of Fe–C bond distances ranging from 1.90–1.92 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+2.67+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+2.67+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C+2.67+ atom.},

  doi          = {10.17188/1730308},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 23:00:00 EST 2019},

  month        = {Fri Jan 11 23:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1730308

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