Materials Data on Ba2NaNb5O15 by Materials Project

doi:10.17188/1191496

Title: Materials Data on Ba2NaNb5O15 by Materials Project

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Abstract

Ba2NaNb5O15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.57 Å) and four longer (2.79 Å) Na–O bond lengths. Ba2+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-15983

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; Ba2NaNb5O15; Ba-Na-Nb-O

OSTI Identifier:: 1191496

DOI:: https://doi.org/10.17188/1191496

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                    The Materials Project. Materials Data on Ba2NaNb5O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191496.

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                    The Materials Project. Materials Data on Ba2NaNb5O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191496

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                    The Materials Project. 2020.  
"Materials Data on Ba2NaNb5O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191496.  https://www.osti.gov/servlets/purl/1191496. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1191496,

  title        = {Materials Data on Ba2NaNb5O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2NaNb5O15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.57 Å) and four longer (2.79 Å) Na–O bond lengths. Ba2+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ 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 1-coordinate geometry to one Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1191496},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191496

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