Materials Data on Sr5(IrO3)6 by Materials Project

doi:10.17188/1296496

Title: Materials Data on Sr5(IrO3)6 by Materials Project

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Abstract

Sr5(IrO3)6 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sr–O bond lengths are 3.27 Å. Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent IrO6 octahedra, and an edgeedge with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ir–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir+4.33+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to one Sr2+ and two equivalent Ir+4.33+ atoms.

Publication Date:: Sat May 02 04:00:00 UTC 2020

Other Number(s):: mp-766034

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ir-O-Sr; Sr5(IrO3)6; crystal structure

OSTI Identifier:: 1296496

DOI:: https://doi.org/10.17188/1296496

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                    Materials Data on Sr5(IrO3)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296496.

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                    Materials Data on Sr5(IrO3)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296496

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                    2020.  
"Materials Data on Sr5(IrO3)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296496.  https://www.osti.gov/servlets/purl/1296496. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1296496,

  title        = {Materials Data on Sr5(IrO3)6 by Materials Project},

  
  abstractNote = {Sr5(IrO3)6 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sr–O bond lengths are 3.27 Å. Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent IrO6 octahedra, and an edgeedge with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ir–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir+4.33+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to one Sr2+ and two equivalent Ir+4.33+ atoms.},

  doi          = {10.17188/1296496},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 04:00:00 UTC 2020},

  month        = {Sat May 02 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1296496

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