Materials Data on NaCu3O2 by Materials Project

doi:10.17188/1307005

Title: Materials Data on NaCu3O2 by Materials Project

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Abstract

NaCu3O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.96 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.88 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Cu1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-780403

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; NaCu3O2; Cu-Na-O

OSTI Identifier:: 1307005

DOI:: https://doi.org/10.17188/1307005

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                    The Materials Project. Materials Data on NaCu3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307005.

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                    The Materials Project. Materials Data on NaCu3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307005

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                    The Materials Project. 2020.  
"Materials Data on NaCu3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307005.  https://www.osti.gov/servlets/purl/1307005. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1307005,

  title        = {Materials Data on NaCu3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCu3O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.96 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.88 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Cu1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three Cu1+ atoms.},

  doi          = {10.17188/1307005},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1307005

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