Materials Data on CaIrO3 by Materials Project

doi:10.17188/1349481

Title: Materials Data on CaIrO3 by Materials Project

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Abstract

CaIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.80 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Ir4+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Publication Date:: 2020-07-22

Other Number(s):: mp-1016872

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-Ir-O; CaIrO3; crystal structure

OSTI Identifier:: 1349481

DOI:: https://doi.org/10.17188/1349481

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                    Materials Data on CaIrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1349481.

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                    Materials Data on CaIrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1349481

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                    2020.  
"Materials Data on CaIrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1349481.  https://www.osti.gov/servlets/purl/1349481. Pub date:Wed Jul 22 20:00:00 EDT 2020

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@article{osti_1349481,

  title        = {Materials Data on CaIrO3 by Materials Project},

  
  abstractNote = {CaIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.80 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Ir4+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1349481},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1349481

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