Materials Data on Cs2RbFe(CN)6 by Materials Project

doi:10.17188/1262676

Title: Materials Data on Cs2RbFe(CN)6 by Materials Project

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Abstract

Cs2Rb(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2Rb(CN)6 framework. In the Cs2Rb(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.67 Å. Rb1+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.99 Å) and two longer (3.04 Å) Rb–N bond lengths. There are three 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Rb1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Rb1+, and one C2+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-505661

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; Cs2RbFe(CN)6; C-Cs-Fe-N-Rb

OSTI Identifier:: 1262676

DOI:: https://doi.org/10.17188/1262676

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                    The Materials Project. Materials Data on Cs2RbFe(CN)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262676.

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                    The Materials Project. Materials Data on Cs2RbFe(CN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262676

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                    The Materials Project. 2020.  
"Materials Data on Cs2RbFe(CN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262676.  https://www.osti.gov/servlets/purl/1262676. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1262676,

  title        = {Materials Data on Cs2RbFe(CN)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Rb(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2Rb(CN)6 framework. In the Cs2Rb(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.67 Å. Rb1+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.99 Å) and two longer (3.04 Å) Rb–N bond lengths. There are three 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Rb1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Rb1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Rb1+, and one C2+ atom.},

  doi          = {10.17188/1262676},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1262676

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