Materials Data on Cs5CoAgCl8 by Materials Project

doi:10.17188/1687484

Title: Materials Data on Cs5CoAgCl8 by Materials Project

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Abstract

Cs5CoAgCl8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.75 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.70 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.26 Å) and three longer (2.27 Å) Co–Cl bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.43–3.49 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Cs1+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1226391

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; Cs5CoAgCl8; Ag-Cl-Co-Cs

OSTI Identifier:: 1687484

DOI:: https://doi.org/10.17188/1687484

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                    The Materials Project. Materials Data on Cs5CoAgCl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687484.

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                    The Materials Project. Materials Data on Cs5CoAgCl8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687484

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                    The Materials Project. 2020.  
"Materials Data on Cs5CoAgCl8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687484.  https://www.osti.gov/servlets/purl/1687484. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1687484,

  title        = {Materials Data on Cs5CoAgCl8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs5CoAgCl8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.75 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.70 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.26 Å) and three longer (2.27 Å) Co–Cl bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.43–3.49 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Cs1+ and one Ag1+ atom. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Ag1+ atoms. In the third Cl1- site, Cl1- is bonded to six Cs1+ atoms to form a mixture of distorted edge and corner-sharing ClCs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. In the fourth Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form distorted ClCs5Ag octahedra that share corners with six equivalent ClCs5Ag octahedra, a cornercorner with one ClCs6 pentagonal pyramid, and an edgeedge with one ClCs6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 1–42°. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom.},

  doi          = {10.17188/1687484},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1687484

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