Materials Data on K3Fe(CN)6 by Materials Project

doi:10.17188/1714195

Title: Materials Data on K3Fe(CN)6 by Materials Project

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Abstract

K3Fe(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four iron molecules and one K(CN)2 framework. In the K(CN)2 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.04 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.26 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.95–3.39 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded inmore »« less

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

Other Number(s):: mp-1201023

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-K-N; K3Fe(CN)6; crystal structure

OSTI Identifier:: 1714195

DOI:: https://doi.org/10.17188/1714195

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                    Materials Data on K3Fe(CN)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1714195.

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                    Materials Data on K3Fe(CN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714195

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                    2019.  
"Materials Data on K3Fe(CN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714195.  https://www.osti.gov/servlets/purl/1714195. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1714195,

  title        = {Materials Data on K3Fe(CN)6 by Materials Project},

  
  abstractNote = {K3Fe(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four iron molecules and one K(CN)2 framework. In the K(CN)2 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.04 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.26 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.95–3.39 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted tetrahedral geometry to three K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom.},

  doi          = {10.17188/1714195},

  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/10.17188/1714195

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