Materials Data on CaCu3(IrO3)4 by Materials Project

doi:10.17188/1717420

Title: Materials Data on CaCu3(IrO3)4 by Materials Project

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Abstract

CaCu3Ir4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.63 Å. Ir+4.75+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Ir–O bond lengths are 2.02 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ir+4.75+, and one Cu1+ atom.

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1105220

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; Ca-Cu-Ir-O; CaCu3(IrO3)4; crystal structure

OSTI Identifier:: 1717420

DOI:: https://doi.org/10.17188/1717420

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                    Materials Data on CaCu3(IrO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717420.

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                    Materials Data on CaCu3(IrO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717420

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                    2020.  
"Materials Data on CaCu3(IrO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717420.  https://www.osti.gov/servlets/purl/1717420. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1717420,

  title        = {Materials Data on CaCu3(IrO3)4 by Materials Project},

  
  abstractNote = {CaCu3Ir4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.63 Å. Ir+4.75+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Ir–O bond lengths are 2.02 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ir+4.75+, and one Cu1+ atom.},

  doi          = {10.17188/1717420},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1717420

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