Materials Data on K2MnF6 by Materials Project

doi:10.17188/1271276

Title: Materials Data on K2MnF6 by Materials Project

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Abstract

K2MnF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with eight KF12 cuboctahedra, and faces with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–F bond distances ranging from 2.90–3.12 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–2.99 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent KF12 cuboctahedra and faces with seven KF12 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 distorted single-bond geometry to four K1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry tomore » four K1+ and one Mn4+ atom.« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-560127

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; K2MnF6; F-K-Mn

OSTI Identifier:: 1271276

DOI:: https://doi.org/10.17188/1271276

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                    The Materials Project. Materials Data on K2MnF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271276.

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                    The Materials Project. Materials Data on K2MnF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271276

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                    The Materials Project. 2020.  
"Materials Data on K2MnF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271276.  https://www.osti.gov/servlets/purl/1271276. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1271276,

  title        = {Materials Data on K2MnF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2MnF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with eight KF12 cuboctahedra, and faces with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–F bond distances ranging from 2.90–3.12 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–2.99 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent KF12 cuboctahedra and faces with seven KF12 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 distorted single-bond geometry to four K1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Mn4+ atom.},

  doi          = {10.17188/1271276},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271276

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