Materials Data on CaIrO3 by Materials Project

doi:10.17188/1207994

Title: Materials Data on CaIrO3 by Materials Project

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Abstract

CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. Ir4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OCa2Ir2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-4243

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:: 1207994

DOI:: https://doi.org/10.17188/1207994

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                    Materials Data on CaIrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207994.

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                    Materials Data on CaIrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207994

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                    2020.  
"Materials Data on CaIrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207994.  https://www.osti.gov/servlets/purl/1207994. Pub date:Wed Jul 15 04:00:00 UTC 2020

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@article{osti_1207994,

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

  
  abstractNote = {CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. Ir4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OCa2Ir2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms.},

  doi          = {10.17188/1207994},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207994

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