Materials Data on Ba4IrO6 by Materials Project

doi:10.17188/1289518

Title: Materials Data on Ba4IrO6 by Materials Project

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Abstract

Ba4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.64 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.10 Å. O2- is bonded to five Ba2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: 2017-07-24

Other Number(s):: mp-754684

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; Ba4IrO6; Ba-Ir-O

OSTI Identifier:: 1289518

DOI:: https://doi.org/10.17188/1289518

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                    The Materials Project. Materials Data on Ba4IrO6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1289518.

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                    The Materials Project. Materials Data on Ba4IrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289518

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                    The Materials Project. 2017.  
"Materials Data on Ba4IrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289518.  https://www.osti.gov/servlets/purl/1289518. Pub date:Mon Jul 24 00:00:00 EDT 2017

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@article{osti_1289518,

  title        = {Materials Data on Ba4IrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.64 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.10 Å. O2- is bonded to five Ba2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1289518},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289518

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