Materials Data on Rb2MnF6 by Materials Project

doi:10.17188/1270176

Title: Materials Data on Rb2MnF6 by Materials Project

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Abstract

Rb2MnF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with eight RbF12 cuboctahedra, and faces with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Rb–F bond distances ranging from 3.07–3.25 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent RbF12 cuboctahedra and faces with seven RbF12 cuboctahedra. All Mn–F bond lengths are 1.85 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Rb1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry tomore » four Rb1+ and one Mn4+ atom.« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-558133

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; Rb2MnF6; F-Mn-Rb

OSTI Identifier:: 1270176

DOI:: https://doi.org/10.17188/1270176

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                    The Materials Project. Materials Data on Rb2MnF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270176.

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                    The Materials Project. Materials Data on Rb2MnF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270176

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                    The Materials Project. 2020.  
"Materials Data on Rb2MnF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270176.  https://www.osti.gov/servlets/purl/1270176. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1270176,

  title        = {Materials Data on Rb2MnF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2MnF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with eight RbF12 cuboctahedra, and faces with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Rb–F bond distances ranging from 3.07–3.25 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent RbF12 cuboctahedra and faces with seven RbF12 cuboctahedra. All Mn–F bond lengths are 1.85 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Rb1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Mn4+ atom.},

  doi          = {10.17188/1270176},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270176

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