Materials Data on Ba2TaBiO6 by Materials Project

doi:10.17188/1267077

Title: Materials Data on Ba2TaBiO6 by Materials Project

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Abstract

Ba2BiTaO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Bi–O bond lengths are 2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ta5+, and one Bi3+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-545544

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; Ba2TaBiO6; Ba-Bi-O-Ta

OSTI Identifier:: 1267077

DOI:: https://doi.org/10.17188/1267077

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                    The Materials Project. Materials Data on Ba2TaBiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267077.

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                    The Materials Project. Materials Data on Ba2TaBiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267077

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                    The Materials Project. 2020.  
"Materials Data on Ba2TaBiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267077.  https://www.osti.gov/servlets/purl/1267077. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1267077,

  title        = {Materials Data on Ba2TaBiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2BiTaO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Bi–O bond lengths are 2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ta5+, and one Bi3+ atom.},

  doi          = {10.17188/1267077},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267077

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