Materials Data on NaV2O5 by Materials Project

doi:10.17188/1296236

Title: Materials Data on NaV2O5 by Materials Project

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Abstract

NaV2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent V+4.50+ atoms to form distorted corner-sharing ONa2V2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent V+4.50+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-765727

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; NaV2O5; Na-O-V

OSTI Identifier:: 1296236

DOI:: https://doi.org/10.17188/1296236

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                    The Materials Project. Materials Data on NaV2O5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1296236.

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                    The Materials Project. Materials Data on NaV2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296236

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                    The Materials Project. 2017.  
"Materials Data on NaV2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296236.  https://www.osti.gov/servlets/purl/1296236. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1296236,

  title        = {Materials Data on NaV2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaV2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent V+4.50+ atoms to form distorted corner-sharing ONa2V2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent V+4.50+ atoms.},

  doi          = {10.17188/1296236},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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