Materials Data on Na12NbO7 by Materials Project

doi:10.17188/1290344

Title: Materials Data on Na12NbO7 by Materials Project

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Abstract

Na12NbO7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.65 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.38 Å. Nb2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb2+ atom to form distorted ONa5Nb octahedra that share corners with three equivalent ONa5Nb octahedra and edges with six ONa6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six equivalent Na1+ atoms to form distorted edge-sharing ONa6 octahedra.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-756093

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; Na12NbO7; Na-Nb-O

OSTI Identifier:: 1290344

DOI:: https://doi.org/10.17188/1290344

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                    The Materials Project. Materials Data on Na12NbO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290344.

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                    The Materials Project. Materials Data on Na12NbO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290344

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                    The Materials Project. 2020.  
"Materials Data on Na12NbO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290344.  https://www.osti.gov/servlets/purl/1290344. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1290344,

  title        = {Materials Data on Na12NbO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na12NbO7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.65 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.38 Å. Nb2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb2+ atom to form distorted ONa5Nb octahedra that share corners with three equivalent ONa5Nb octahedra and edges with six ONa6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six equivalent Na1+ atoms to form distorted edge-sharing ONa6 octahedra.},

  doi          = {10.17188/1290344},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1290344

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