Materials Data on Cu2O3 by Materials Project

doi:10.17188/1300466

Title: Materials Data on Cu2O3 by Materials Project

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Abstract

Cu2O3 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–O bond lengths are 1.99 Å. In the second Cu3+ site, Cu3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.89–2.21 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to four Cu3+ atoms.

Publication Date:: Thu Apr 30 04:00:00 UTC 2020

Other Number(s):: mp-771359

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cu-O; Cu2O3; crystal structure

OSTI Identifier:: 1300466

DOI:: https://doi.org/10.17188/1300466

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                    Materials Data on Cu2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300466.

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                    Materials Data on Cu2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300466

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                    2020.  
"Materials Data on Cu2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300466.  https://www.osti.gov/servlets/purl/1300466. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1300466,

  title        = {Materials Data on Cu2O3 by Materials Project},

  
  abstractNote = {Cu2O3 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–O bond lengths are 1.99 Å. In the second Cu3+ site, Cu3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.89–2.21 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to four Cu3+ atoms.},

  doi          = {10.17188/1300466},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 04:00:00 UTC 2020},

  month        = {Thu Apr 30 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1300466

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