Materials Data on Sr3NiIrO6 by Materials Project

doi:10.17188/1193763

Title: Materials Data on Sr3NiIrO6 by Materials Project

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Abstract

Sr3NiIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Ir–O bond lengths are 2.04 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. All Ni–O bond lengths are 2.20 Å. O2- is bonded to four equivalent Sr2+, one Ir4+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

Authors:: The Materials Project

Publication Date:: Sat Feb 15 00:00:00 EST 2014

Other Number(s):: mp-18982

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; Sr3NiIrO6; Ir-Ni-O-Sr

OSTI Identifier:: 1193763

DOI:: https://doi.org/10.17188/1193763

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                    The Materials Project. Materials Data on Sr3NiIrO6 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1193763.

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                    The Materials Project. Materials Data on Sr3NiIrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193763

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                    The Materials Project. 2014.  
"Materials Data on Sr3NiIrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193763.  https://www.osti.gov/servlets/purl/1193763. Pub date:Sat Feb 15 00:00:00 EST 2014

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@article{osti_1193763,

  title        = {Materials Data on Sr3NiIrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3NiIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Ir–O bond lengths are 2.04 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. All Ni–O bond lengths are 2.20 Å. O2- is bonded to four equivalent Sr2+, one Ir4+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedra tilt angles range from 0–66°.},

  doi          = {10.17188/1193763},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Feb 15 00:00:00 EST 2014},

  month        = {Sat Feb 15 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1193763

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