Materials Data on Na3Nb6O11 by Materials Project

doi:10.17188/1306450

Title: Materials Data on Na3Nb6O11 by Materials Project

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Abstract

Na3Nb6O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.35 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with nine NbO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.34 Å. There are two inequivalent Nb+3.17+ sites. In the first Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent NaO4 tetrahedra, and edges with two NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.19 Å. In the second Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent NaO4 tetrahedra, and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.19 Å. There are five inequivalent O2- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-779654

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; Na3Nb6O11; Na-Nb-O

OSTI Identifier:: 1306450

DOI:: https://doi.org/10.17188/1306450

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                    The Materials Project. Materials Data on Na3Nb6O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306450.

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                    The Materials Project. Materials Data on Na3Nb6O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306450

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                    The Materials Project. 2020.  
"Materials Data on Na3Nb6O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306450.  https://www.osti.gov/servlets/purl/1306450. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1306450,

  title        = {Materials Data on Na3Nb6O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Nb6O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.35 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with nine NbO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.34 Å. There are two inequivalent Nb+3.17+ sites. In the first Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent NaO4 tetrahedra, and edges with two NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.19 Å. In the second Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent NaO4 tetrahedra, and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Nb+3.17+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Nb+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two equivalent Nb+3.17+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.17+ atoms.},

  doi          = {10.17188/1306450},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1306450

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