Materials Data on Ba(BO2)2 by Materials Project

doi:10.17188/1276454

Title: Materials Data on Ba(BO2)2 by Materials Project

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Abstract

BaB2O4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom.

Publication Date:: Wed Jul 22 04:00:00 UTC 2020

Other Number(s):: mp-5730

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ba-O; Ba(BO2)2; crystal structure

OSTI Identifier:: 1276454

DOI:: https://doi.org/10.17188/1276454

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                    Materials Data on Ba(BO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276454.

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                    Materials Data on Ba(BO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276454

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                    2020.  
"Materials Data on Ba(BO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276454.  https://www.osti.gov/servlets/purl/1276454. Pub date:Wed Jul 22 04:00:00 UTC 2020

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@article{osti_1276454,

  title        = {Materials Data on Ba(BO2)2 by Materials Project},

  
  abstractNote = {BaB2O4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom.},

  doi          = {10.17188/1276454},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 04:00:00 UTC 2020},

  month        = {Wed Jul 22 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1276454

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