Materials Data on Na7V2O6 by Materials Project

doi:10.17188/1308304

Title: Materials Data on Na7V2O6 by Materials Project

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Abstract

Na7V2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. V+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-849512

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; Na7V2O6; Na-O-V

OSTI Identifier:: 1308304

DOI:: https://doi.org/10.17188/1308304

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                    The Materials Project. Materials Data on Na7V2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308304.

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                    The Materials Project. Materials Data on Na7V2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308304

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                    The Materials Project. 2020.  
"Materials Data on Na7V2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308304.  https://www.osti.gov/servlets/purl/1308304. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1308304,

  title        = {Materials Data on Na7V2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na7V2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. V+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom to form a mixture of distorted face, edge, and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 50–55°. In the second O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 40–55°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V+2.50+ atom.},

  doi          = {10.17188/1308304},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1308304

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