Materials Data on Ba2(IrO3)3 by Materials Project

doi:10.17188/1262980

Title: Materials Data on Ba2(IrO3)3 by Materials Project

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Abstract

Ba2Ir3O9 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.04 Å. Ir+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ir–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-510508

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; Ba2(IrO3)3; Ba-Ir-O

OSTI Identifier:: 1262980

DOI:: https://doi.org/10.17188/1262980

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                    The Materials Project. Materials Data on Ba2(IrO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262980.

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                    The Materials Project. Materials Data on Ba2(IrO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262980

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                    The Materials Project. 2020.  
"Materials Data on Ba2(IrO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262980.  https://www.osti.gov/servlets/purl/1262980. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1262980,

  title        = {Materials Data on Ba2(IrO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ir3O9 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.04 Å. Ir+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ir–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms.},

  doi          = {10.17188/1262980},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262980

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