Materials Data on K4Mn3F12 by Materials Project

doi:10.17188/1272034

Title: Materials Data on K4Mn3F12 by Materials Project

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Abstract

K4Mn3F12 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with six MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.86–3.19 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.11 Å) and two longer (2.13 Å) Mn–F bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–F bond distances ranging from 1.87–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to four equivalent K1+ and two Mn+2.67+ atoms. In the second F1- site, F1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-561377

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; K4Mn3F12; F-K-Mn

OSTI Identifier:: 1272034

DOI:: https://doi.org/10.17188/1272034

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                    The Materials Project. Materials Data on K4Mn3F12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272034.

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                    The Materials Project. Materials Data on K4Mn3F12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272034

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                    The Materials Project. 2020.  
"Materials Data on K4Mn3F12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272034.  https://www.osti.gov/servlets/purl/1272034. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1272034,

  title        = {Materials Data on K4Mn3F12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4Mn3F12 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with six MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.86–3.19 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.11 Å) and two longer (2.13 Å) Mn–F bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–F bond distances ranging from 1.87–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to four equivalent K1+ and two Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mn+2.67+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Mn+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mn+2.67+ atom.},

  doi          = {10.17188/1272034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272034

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