Materials Data on Ba3(BO3)2 by Materials Project

doi:10.17188/1306443

Title: Materials Data on Ba3(BO3)2 by Materials Project

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Abstract

Ba3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 82°. There are two shorter (2.64 Å) and four longer (2.74 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Ba–O bond distances ranging from 2.72–2.78 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-779608

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; Ba3(BO3)2; B-Ba-O

OSTI Identifier:: 1306443

DOI:: https://doi.org/10.17188/1306443

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                    The Materials Project. Materials Data on Ba3(BO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306443.

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                    The Materials Project. Materials Data on Ba3(BO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306443

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                    The Materials Project. 2020.  
"Materials Data on Ba3(BO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306443.  https://www.osti.gov/servlets/purl/1306443. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1306443,

  title        = {Materials Data on Ba3(BO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 82°. There are two shorter (2.64 Å) and four longer (2.74 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Ba–O bond distances ranging from 2.72–2.78 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.},

  doi          = {10.17188/1306443},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1306443

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