Materials Data on BaNb2O6 by Materials Project

doi:10.17188/1202279

Title: Materials Data on BaNb2O6 by Materials Project

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Abstract

BaNb2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-28150

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:: 1202279

DOI:: https://doi.org/10.17188/1202279

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                    The Materials Project. Materials Data on BaNb2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202279.

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                    The Materials Project. Materials Data on BaNb2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202279

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                    The Materials Project. 2020.  
"Materials Data on BaNb2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202279.  https://www.osti.gov/servlets/purl/1202279. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1202279,

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

  author       = {The Materials Project},

  abstractNote = {BaNb2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1202279},

  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/10.17188/1202279

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