Materials Data on Cs2ZnFe(CN)6 by Materials Project

doi:10.17188/1275767

Title: Materials Data on Cs2ZnFe(CN)6 by Materials Project

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Abstract

FeCs2Zn(CN)6 crystallizes in the cubic P4_232 space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Zn(CN)6 framework. In the Cs2Zn(CN)6 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve CsN12 cuboctahedra, faces with six CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. There are a spread of Cs–N bond distances ranging from 3.71–3.74 Å. In the second Cs1+ site, 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 ZnN6 octahedra. All Cs–N bond lengths are 3.73 Å. Zn2+ is bonded to six equivalent N3- atoms to form ZnN6 octahedra that share faces with eight CsN12 cuboctahedra. All Zn–N bond lengths are 2.16 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 Cs1+, one Zn2+, and one C+1.83+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-570545

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; Cs2ZnFe(CN)6; C-Cs-Fe-N-Zn

OSTI Identifier:: 1275767

DOI:: https://doi.org/10.17188/1275767

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                    The Materials Project. Materials Data on Cs2ZnFe(CN)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275767.

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                    The Materials Project. Materials Data on Cs2ZnFe(CN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275767

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                    The Materials Project. 2020.  
"Materials Data on Cs2ZnFe(CN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275767.  https://www.osti.gov/servlets/purl/1275767. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1275767,

  title        = {Materials Data on Cs2ZnFe(CN)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeCs2Zn(CN)6 crystallizes in the cubic P4_232 space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Zn(CN)6 framework. In the Cs2Zn(CN)6 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve CsN12 cuboctahedra, faces with six CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. There are a spread of Cs–N bond distances ranging from 3.71–3.74 Å. In the second Cs1+ site, 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 ZnN6 octahedra. All Cs–N bond lengths are 3.73 Å. Zn2+ is bonded to six equivalent N3- atoms to form ZnN6 octahedra that share faces with eight CsN12 cuboctahedra. All Zn–N bond lengths are 2.16 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 Cs1+, one Zn2+, and one C+1.83+ atom.},

  doi          = {10.17188/1275767},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275767

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