Materials Data on Na3CuO3 by Materials Project

doi:10.17188/1292310

Title: Materials Data on Na3CuO3 by Materials Project

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Abstract

Na3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Na–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Cu3+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-761827

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; Na3CuO3; Cu-Na-O

OSTI Identifier:: 1292310

DOI:: https://doi.org/10.17188/1292310

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                    The Materials Project. Materials Data on Na3CuO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1292310.

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                    The Materials Project. Materials Data on Na3CuO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1292310

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                    The Materials Project. 2020.  
"Materials Data on Na3CuO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1292310.  https://www.osti.gov/servlets/purl/1292310. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1292310,

  title        = {Materials Data on Na3CuO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Na–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Cu3+ atom.},

  doi          = {10.17188/1292310},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1292310

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