Materials Data on MgMnF5 by Materials Project

doi:10.17188/1320683

Title: Materials Data on MgMnF5 by Materials Project

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Abstract

MgMnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted MgF6 octahedra that share corners with five equivalent MnF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Mg–F bond distances ranging from 1.98–2.24 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Mn–F bond distances ranging from 1.84–2.18 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+more »« less

Authors:: The Materials Project

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

Other Number(s):: mvc-3737

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; MgMnF5; F-Mg-Mn

OSTI Identifier:: 1320683

DOI:: https://doi.org/10.17188/1320683

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                    The Materials Project. Materials Data on MgMnF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320683.

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                    The Materials Project. Materials Data on MgMnF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320683

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                    The Materials Project. 2020.  
"Materials Data on MgMnF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320683.  https://www.osti.gov/servlets/purl/1320683. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1320683,

  title        = {Materials Data on MgMnF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgMnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted MgF6 octahedra that share corners with five equivalent MnF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Mg–F bond distances ranging from 1.98–2.24 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Mn–F bond distances ranging from 1.84–2.18 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mn3+ atoms.},

  doi          = {10.17188/1320683},

  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/10.17188/1320683

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