Materials Data on Ba3NaBiO6 by Materials Project

doi:10.17188/1280265

Title: Materials Data on Ba3NaBiO6 by Materials Project

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Abstract

NaBa3BiO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.34 Å) and two longer (2.88 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.46–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–2.96 Å. Bi5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ba2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and one O2- atom to form a mixture of distorted corner andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-643105

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; Ba3NaBiO6; Ba-Bi-Na-O

OSTI Identifier:: 1280265

DOI:: https://doi.org/10.17188/1280265

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                    The Materials Project. Materials Data on Ba3NaBiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280265.

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                    The Materials Project. Materials Data on Ba3NaBiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280265

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                    The Materials Project. 2020.  
"Materials Data on Ba3NaBiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280265.  https://www.osti.gov/servlets/purl/1280265. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1280265,

  title        = {Materials Data on Ba3NaBiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBa3BiO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.34 Å) and two longer (2.88 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.46–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–2.96 Å. Bi5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ba2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and one O2- atom to form a mixture of distorted corner and face-sharing OBa4O square pyramids. The O–O bond length is 1.52 Å.},

  doi          = {10.17188/1280265},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1280265

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