Materials Data on RbCoCuF6 by Materials Project

doi:10.17188/1676619

Title: Materials Data on RbCoCuF6 by Materials Project

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Abstract

RbCoCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CoF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are five shorter (3.10 Å) and one longer (3.17 Å) Rb–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There is four shorter (1.93 Å) and two longer (1.98 Å) Co–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There is two shorter (1.96 Å) and four longer (2.03 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Co3+ atoms. In the second F1- site, F1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1219629

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; RbCoCuF6; Co-Cu-F-Rb

OSTI Identifier:: 1676619

DOI:: https://doi.org/10.17188/1676619

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                    The Materials Project. Materials Data on RbCoCuF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676619.

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                    The Materials Project. Materials Data on RbCoCuF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676619

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                    The Materials Project. 2020.  
"Materials Data on RbCoCuF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676619.  https://www.osti.gov/servlets/purl/1676619. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676619,

  title        = {Materials Data on RbCoCuF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbCoCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CoF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are five shorter (3.10 Å) and one longer (3.17 Å) Rb–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There is four shorter (1.93 Å) and two longer (1.98 Å) Co–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There is two shorter (1.96 Å) and four longer (2.03 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Co3+, and one Cu2+ atom.},

  doi          = {10.17188/1676619},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676619

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