Materials Data on Ba3TaNb4O15 by Materials Project

doi:10.17188/1719678

Title: Materials Data on Ba3TaNb4O15 by Materials Project

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Abstract

Ba3TaNb4O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Ba–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five equivalent NbO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Nb–O bond distances ranging from 2.00–2.10 Å. There are five inequivalent O2- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1096858

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; Ba3TaNb4O15; Ba-Nb-O-Ta

OSTI Identifier:: 1719678

DOI:: https://doi.org/10.17188/1719678

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                    The Materials Project. Materials Data on Ba3TaNb4O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719678.

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                    The Materials Project. Materials Data on Ba3TaNb4O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719678

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                    The Materials Project. 2020.  
"Materials Data on Ba3TaNb4O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719678.  https://www.osti.gov/servlets/purl/1719678. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1719678,

  title        = {Materials Data on Ba3TaNb4O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3TaNb4O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Ba–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five equivalent NbO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Nb–O bond distances ranging from 2.00–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ta4+, and one Nb5+ atom.},

  doi          = {10.17188/1719678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1719678

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