Materials Data on SrIrO3 by Materials Project

doi:10.17188/1192330

Title: Materials Data on SrIrO3 by Materials Project

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Abstract

SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.03 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ir–O bond distances ranging from 2.00–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-17097

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; SrIrO3; Ir-O-Sr

OSTI Identifier:: 1192330

DOI:: https://doi.org/10.17188/1192330

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                    The Materials Project. Materials Data on SrIrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192330.

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                    The Materials Project. Materials Data on SrIrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192330

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                    The Materials Project. 2020.  
"Materials Data on SrIrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192330.  https://www.osti.gov/servlets/purl/1192330. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1192330,

  title        = {Materials Data on SrIrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.03 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ir–O bond distances ranging from 2.00–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and two Ir4+ atoms.},

  doi          = {10.17188/1192330},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192330

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