Materials Data on MgAlO2F5 by Materials Project

doi:10.17188/1652044

Title: Materials Data on MgAlO2F5 by Materials Project

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Abstract

MgAlO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg is bonded to two equivalent O and four equivalent F atoms to form MgO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 38°. Both Mg–O bond lengths are 2.19 Å. All Mg–F bond lengths are 1.96 Å. Al is bonded to six F atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent MgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There is four shorter (1.83 Å) and two longer (1.84 Å) Al–F bond length. O is bonded in a single-bond geometry to one Mg atom. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mg and one Al atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Al atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-1189240

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; MgAlO2F5; Al-F-Mg-O

OSTI Identifier:: 1652044

DOI:: https://doi.org/10.17188/1652044

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                    The Materials Project. Materials Data on MgAlO2F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652044.

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                    The Materials Project. Materials Data on MgAlO2F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652044

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                    The Materials Project. 2020.  
"Materials Data on MgAlO2F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652044.  https://www.osti.gov/servlets/purl/1652044. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1652044,

  title        = {Materials Data on MgAlO2F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgAlO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg is bonded to two equivalent O and four equivalent F atoms to form MgO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 38°. Both Mg–O bond lengths are 2.19 Å. All Mg–F bond lengths are 1.96 Å. Al is bonded to six F atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent MgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There is four shorter (1.83 Å) and two longer (1.84 Å) Al–F bond length. O is bonded in a single-bond geometry to one Mg atom. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mg and one Al atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Al atoms.},

  doi          = {10.17188/1652044},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1652044

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