Materials Data on BaZnBO3F by Materials Project

doi:10.17188/1743982

Title: Materials Data on BaZnBO3F by Materials Project

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Abstract

BaZnBO3F crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–F bond lengths are 2.96 Å. Zn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form corner-sharing ZnO3F2 trigonal bipyramids. All Zn–O bond lengths are 1.98 Å. Both Zn–F bond lengths are 2.18 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent Ba2+ and two equivalent Zn2+ atoms to form distorted corner-sharing FBa3Zn2 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1077866

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; BaZnBO3F; B-Ba-F-O-Zn

OSTI Identifier:: 1743982

DOI:: https://doi.org/10.17188/1743982

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                    The Materials Project. Materials Data on BaZnBO3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743982.

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                    The Materials Project. Materials Data on BaZnBO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1743982

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                    The Materials Project. 2020.  
"Materials Data on BaZnBO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1743982.  https://www.osti.gov/servlets/purl/1743982. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1743982,

  title        = {Materials Data on BaZnBO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaZnBO3F crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–F bond lengths are 2.96 Å. Zn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form corner-sharing ZnO3F2 trigonal bipyramids. All Zn–O bond lengths are 1.98 Å. Both Zn–F bond lengths are 2.18 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent Ba2+ and two equivalent Zn2+ atoms to form distorted corner-sharing FBa3Zn2 trigonal bipyramids.},

  doi          = {10.17188/1743982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1743982

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