Materials Data on Ba3Nb2O8 by Materials Project

doi:10.17188/1266457

Title: Materials Data on Ba3Nb2O8 by Materials Project

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Abstract

Ba3Nb2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.17 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Nb5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-542201

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; Ba3Nb2O8; Ba-Nb-O

OSTI Identifier:: 1266457

DOI:: https://doi.org/10.17188/1266457

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                    The Materials Project. Materials Data on Ba3Nb2O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266457.

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                    The Materials Project. Materials Data on Ba3Nb2O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266457

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                    The Materials Project. 2020.  
"Materials Data on Ba3Nb2O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266457.  https://www.osti.gov/servlets/purl/1266457. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1266457,

  title        = {Materials Data on Ba3Nb2O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Nb2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.17 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Nb5+ atom.},

  doi          = {10.17188/1266457},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1266457

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