Materials Data on Cs2FeNi(CN)6 by Materials Project

doi:10.17188/1276183

Title: Materials Data on Cs2FeNi(CN)6 by Materials Project

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Abstract

Cs2Ni(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Ni(CN)6 framework. In the Cs2Ni(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent NiN6 octahedra. All Cs–N bond lengths are 3.66 Å. Ni2+ is bonded to six equivalent N3- atoms to form NiN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Ni–N bond lengths are 2.06 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Ni2+, and one C+1.83+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-571284

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; Cs2FeNi(CN)6; C-Cs-Fe-N-Ni

OSTI Identifier:: 1276183

DOI:: https://doi.org/10.17188/1276183

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                    The Materials Project. Materials Data on Cs2FeNi(CN)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276183.

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                    The Materials Project. Materials Data on Cs2FeNi(CN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276183

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                    The Materials Project. 2020.  
"Materials Data on Cs2FeNi(CN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276183.  https://www.osti.gov/servlets/purl/1276183. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1276183,

  title        = {Materials Data on Cs2FeNi(CN)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Ni(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Ni(CN)6 framework. In the Cs2Ni(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent NiN6 octahedra. All Cs–N bond lengths are 3.66 Å. Ni2+ is bonded to six equivalent N3- atoms to form NiN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Ni–N bond lengths are 2.06 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Ni2+, and one C+1.83+ atom.},

  doi          = {10.17188/1276183},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276183

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