Materials Data on Cs3CoI5 by Materials Project

doi:10.17188/1275038

Title: Materials Data on Cs3CoI5 by Materials Project

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Abstract

Cs3CoI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.89–4.40 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Co–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the third I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-569323

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; Cs3CoI5; Co-Cs-I

OSTI Identifier:: 1275038

DOI:: https://doi.org/10.17188/1275038

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                    The Materials Project. Materials Data on Cs3CoI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275038.

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                    The Materials Project. Materials Data on Cs3CoI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275038

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                    The Materials Project. 2020.  
"Materials Data on Cs3CoI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275038.  https://www.osti.gov/servlets/purl/1275038. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1275038,

  title        = {Materials Data on Cs3CoI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3CoI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.89–4.40 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Co–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the third I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom.},

  doi          = {10.17188/1275038},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275038

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