Materials Data on Na3CuO2 by Materials Project

doi:10.17188/1305650

Title: Materials Data on Na3CuO2 by Materials Project

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Abstract

Na3CuO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.52 Å. In the fourth 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 2.39–2.81 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances rangingmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-778612

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; Na3CuO2; Cu-Na-O

OSTI Identifier:: 1305650

DOI:: https://doi.org/10.17188/1305650

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                    The Materials Project. Materials Data on Na3CuO2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1305650.

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                    The Materials Project. Materials Data on Na3CuO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305650

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                    The Materials Project. 2017.  
"Materials Data on Na3CuO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305650.  https://www.osti.gov/servlets/purl/1305650. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1305650,

  title        = {Materials Data on Na3CuO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3CuO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.52 Å. In the fourth 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 2.39–2.81 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the sixth 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 2.30–2.77 Å. In the seventh 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 2.22–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the ninth 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 2.42–2.71 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the twelfth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.80 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to seven Na1+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form distorted edge-sharing ONa5Cu octahedra. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form distorted edge-sharing ONa5Cu octahedra.},

  doi          = {10.17188/1305650},

  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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DOI: https://doi.org/10.17188/1305650

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Materials Data on Na3CuO2 by Materials Project

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