Materials Data on Ca4IrO6 by Materials Project

doi:10.17188/1207852

Title: Materials Data on Ca4IrO6 by Materials Project

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Abstract

Ca4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-4100

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; Ca4IrO6; Ca-Ir-O

OSTI Identifier:: 1207852

DOI:: https://doi.org/10.17188/1207852

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                    The Materials Project. Materials Data on Ca4IrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207852.

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                    The Materials Project. Materials Data on Ca4IrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207852

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                    The Materials Project. 2020.  
"Materials Data on Ca4IrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207852.  https://www.osti.gov/servlets/purl/1207852. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1207852,

  title        = {Materials Data on Ca4IrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom.},

  doi          = {10.17188/1207852},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207852

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