Materials Data on NaMnF4 by Materials Project

doi:10.17188/1267932

Title: Materials Data on NaMnF4 by Materials Project

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Abstract

NaMnF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Na–F bond distances ranging from 2.30–2.42 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Mn–F bond distances ranging from 1.86–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Mn3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-554517

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; NaMnF4; F-Mn-Na

OSTI Identifier:: 1267932

DOI:: https://doi.org/10.17188/1267932

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                    The Materials Project. Materials Data on NaMnF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267932.

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                    The Materials Project. Materials Data on NaMnF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267932

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                    The Materials Project. 2020.  
"Materials Data on NaMnF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267932.  https://www.osti.gov/servlets/purl/1267932. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267932,

  title        = {Materials Data on NaMnF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaMnF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Na–F bond distances ranging from 2.30–2.42 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Mn–F bond distances ranging from 1.86–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Mn3+ atom.},

  doi          = {10.17188/1267932},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267932

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