Materials Data on Ba3SrIr2O9 by Materials Project

doi:10.17188/1267826

Title: Materials Data on Ba3SrIr2O9 by Materials Project

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Abstract

Ba3SrIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.47 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.43 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Ir–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ir5+ atom. In the second O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-554266

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; Ba3SrIr2O9; Ba-Ir-O-Sr

OSTI Identifier:: 1267826

DOI:: https://doi.org/10.17188/1267826

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                    The Materials Project. Materials Data on Ba3SrIr2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267826.

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                    The Materials Project. Materials Data on Ba3SrIr2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267826

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                    The Materials Project. 2020.  
"Materials Data on Ba3SrIr2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267826.  https://www.osti.gov/servlets/purl/1267826. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1267826,

  title        = {Materials Data on Ba3SrIr2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3SrIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.47 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.43 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Ir–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms.},

  doi          = {10.17188/1267826},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267826

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