Materials Data on Sr2FeIrO6 by Materials Project

doi:10.17188/1729274

Title: Materials Data on Sr2FeIrO6 by Materials Project

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Abstract

Sr2FeIrO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1208946

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; Sr2FeIrO6; Fe-Ir-O-Sr

OSTI Identifier:: 1729274

DOI:: https://doi.org/10.17188/1729274

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                    The Materials Project. Materials Data on Sr2FeIrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729274.

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                    The Materials Project. Materials Data on Sr2FeIrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729274

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                    The Materials Project. 2020.  
"Materials Data on Sr2FeIrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729274.  https://www.osti.gov/servlets/purl/1729274. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1729274,

  title        = {Materials Data on Sr2FeIrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2FeIrO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom.},

  doi          = {10.17188/1729274},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729274

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