Materials Data on NaNb2O4 by Materials Project

doi:10.17188/1694546

Title: Materials Data on NaNb2O4 by Materials Project

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Abstract

NaNb2O4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NaNb2O4 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing NaO6 octahedra. All Na–O bond lengths are 2.38 Å. Nb+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of edge and corner-sharing ONa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1220976

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; NaNb2O4; Na-Nb-O

OSTI Identifier:: 1694546

DOI:: https://doi.org/10.17188/1694546

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                    The Materials Project. Materials Data on NaNb2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694546.

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                    The Materials Project. Materials Data on NaNb2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694546

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                    The Materials Project. 2020.  
"Materials Data on NaNb2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694546.  https://www.osti.gov/servlets/purl/1694546. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1694546,

  title        = {Materials Data on NaNb2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaNb2O4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NaNb2O4 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing NaO6 octahedra. All Na–O bond lengths are 2.38 Å. Nb+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of edge and corner-sharing ONa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.},

  doi          = {10.17188/1694546},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1694546

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