Materials Data on BaLiBO3 by Materials Project

doi:10.17188/1280929

Title: Materials Data on BaLiBO3 by Materials Project

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Abstract

LiBaBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-6499

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; BaLiBO3; B-Ba-Li-O

OSTI Identifier:: 1280929

DOI:: https://doi.org/10.17188/1280929

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                    The Materials Project. Materials Data on BaLiBO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280929.

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                    The Materials Project. Materials Data on BaLiBO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280929

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                    The Materials Project. 2020.  
"Materials Data on BaLiBO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280929.  https://www.osti.gov/servlets/purl/1280929. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1280929,

  title        = {Materials Data on BaLiBO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBaBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom.},

  doi          = {10.17188/1280929},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280929

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