Materials Data on MnVO2F5 by Materials Project

doi:10.17188/1672982

Title: Materials Data on MnVO2F5 by Materials Project

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Abstract

VMnO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is four shorter (1.86 Å) and two longer (1.96 Å) V–F bond length. Mn4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Mn–O bond lengths are 1.67 Å. All Mn–F bond lengths are 2.15 Å. O2- is bonded in a single-bond geometry to one Mn4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1210967

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; MnVO2F5; F-Mn-O-V

OSTI Identifier:: 1672982

DOI:: https://doi.org/10.17188/1672982

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                    The Materials Project. Materials Data on MnVO2F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672982.

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                    The Materials Project. Materials Data on MnVO2F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672982

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                    The Materials Project. 2020.  
"Materials Data on MnVO2F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672982.  https://www.osti.gov/servlets/purl/1672982. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1672982,

  title        = {Materials Data on MnVO2F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VMnO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is four shorter (1.86 Å) and two longer (1.96 Å) V–F bond length. Mn4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Mn–O bond lengths are 1.67 Å. All Mn–F bond lengths are 2.15 Å. O2- is bonded in a single-bond geometry to one Mn4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.},

  doi          = {10.17188/1672982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1672982

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