Materials Data on Cs3CoBr5 by Materials Project

doi:10.17188/1203654

Title: Materials Data on Cs3CoBr5 by Materials Project

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Abstract

Cs3CoBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.82 Å) and eight longer (4.11 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–3.86 Å. Co2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Co–Br bond lengths are 2.40 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-29287

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; Cs3CoBr5; Br-Co-Cs

OSTI Identifier:: 1203654

DOI:: https://doi.org/10.17188/1203654

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                    The Materials Project. Materials Data on Cs3CoBr5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203654.

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                    The Materials Project. Materials Data on Cs3CoBr5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203654

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                    The Materials Project. 2020.  
"Materials Data on Cs3CoBr5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203654.  https://www.osti.gov/servlets/purl/1203654. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1203654,

  title        = {Materials Data on Cs3CoBr5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3CoBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.82 Å) and eight longer (4.11 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–3.86 Å. Co2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Co–Br bond lengths are 2.40 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.},

  doi          = {10.17188/1203654},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203654

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