Materials Data on Sr7Ca(IrO6)2 by Materials Project

doi:10.17188/1654684

Title: Materials Data on Sr7Ca(IrO6)2 by Materials Project

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Abstract

Sr7Ca(IrO6)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.46 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.37 Å. Ir4+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.08 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the second O2- site, O2- is bonded to four Sr2+, one Ca2+, and one Ir4+ atommore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1218468

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; Sr7Ca(IrO6)2; Ca-Ir-O-Sr

OSTI Identifier:: 1654684

DOI:: https://doi.org/10.17188/1654684

Citation Formats


                    The Materials Project. Materials Data on Sr7Ca(IrO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654684.

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                    The Materials Project. Materials Data on Sr7Ca(IrO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654684

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                    The Materials Project. 2020.  
"Materials Data on Sr7Ca(IrO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654684.  https://www.osti.gov/servlets/purl/1654684. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1654684,

  title        = {Materials Data on Sr7Ca(IrO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr7Ca(IrO6)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.46 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.37 Å. Ir4+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.08 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the second O2- site, O2- is bonded to four Sr2+, one Ca2+, and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4CaIr octahedra. The corner-sharing octahedra tilt angles range from 1–64°.},

  doi          = {10.17188/1654684},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1654684

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