Materials Data on BaNb2O6 by Materials Project

doi:10.17188/1279944

Title: Materials Data on BaNb2O6 by Materials Project

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Abstract

BaNb2O6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.83 Å) and two longer (2.92 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nb2 tetrahedra. 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 linear geometry to two equivalent Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-640553

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; BaNb2O6; Ba-Nb-O

OSTI Identifier:: 1279944

DOI:: https://doi.org/10.17188/1279944

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                    The Materials Project. Materials Data on BaNb2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279944.

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                    The Materials Project. Materials Data on BaNb2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279944

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                    The Materials Project. 2020.  
"Materials Data on BaNb2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279944.  https://www.osti.gov/servlets/purl/1279944. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1279944,

  title        = {Materials Data on BaNb2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaNb2O6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.83 Å) and two longer (2.92 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nb2 tetrahedra. 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 linear geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1279944},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279944

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