Materials Data on NaNbO3 by Materials Project

doi:10.17188/1270555

Title: Materials Data on NaNbO3 by Materials Project

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Abstract

NaNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-558920

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; NaNbO3; Na-Nb-O

OSTI Identifier:: 1270555

DOI:: https://doi.org/10.17188/1270555

Citation Formats


                    The Materials Project. Materials Data on NaNbO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270555.

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                    The Materials Project. Materials Data on NaNbO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270555

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                    The Materials Project. 2020.  
"Materials Data on NaNbO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270555.  https://www.osti.gov/servlets/purl/1270555. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1270555,

  title        = {Materials Data on NaNbO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1270555},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270555

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