Materials Data on Mn6O7F5 by Materials Project

doi:10.17188/1737949

Title: Materials Data on Mn6O7F5 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-754371

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; Mn6O7F5; F-Mn-O

OSTI Identifier:: 1737949

DOI:: https://doi.org/10.17188/1737949

Citation Formats


                    The Materials Project. Materials Data on Mn6O7F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1737949.

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                    The Materials Project. Materials Data on Mn6O7F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1737949

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                    The Materials Project. 2020.  
"Materials Data on Mn6O7F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1737949.  https://www.osti.gov/servlets/purl/1737949. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1737949,

  title        = {Materials Data on Mn6O7F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1737949},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1737949

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Materials Data on Mn6O7F5 by Materials Project

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Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. The Mn–F bond length is 2.30 Å. In the second Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eightmore »« less
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Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is two shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.12 Å. In the second Mn+3.17+ site, Mn+3.17+ is bonded to twomore »« less
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