Materials Data on BaScO2F by Materials Project

doi:10.17188/1685434

Title: Materials Data on BaScO2F by Materials Project

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Abstract

BaScO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form BaO8F4 cuboctahedra that share corners with twelve equivalent BaO8F4 cuboctahedra, faces with six equivalent BaO8F4 cuboctahedra, and faces with eight equivalent ScO4F2 octahedra. All Ba–O bond lengths are 2.98 Å. All Ba–F bond lengths are 2.97 Å. Sc3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form ScO4F2 octahedra that share corners with six equivalent ScO4F2 octahedra and faces with eight equivalent BaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. Both Sc–F bond lengths are 2.11 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1227813

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; BaScO2F; Ba-F-O-Sc

OSTI Identifier:: 1685434

DOI:: https://doi.org/10.17188/1685434

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                    The Materials Project. Materials Data on BaScO2F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685434.

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                    The Materials Project. Materials Data on BaScO2F by Materials Project.  United States.  doi:https://doi.org/10.17188/1685434

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                    The Materials Project. 2020.  
"Materials Data on BaScO2F by Materials Project".  United States.  doi:https://doi.org/10.17188/1685434.  https://www.osti.gov/servlets/purl/1685434. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1685434,

  title        = {Materials Data on BaScO2F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaScO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form BaO8F4 cuboctahedra that share corners with twelve equivalent BaO8F4 cuboctahedra, faces with six equivalent BaO8F4 cuboctahedra, and faces with eight equivalent ScO4F2 octahedra. All Ba–O bond lengths are 2.98 Å. All Ba–F bond lengths are 2.97 Å. Sc3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form ScO4F2 octahedra that share corners with six equivalent ScO4F2 octahedra and faces with eight equivalent BaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. Both Sc–F bond lengths are 2.11 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms.},

  doi          = {10.17188/1685434},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685434

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