Materials Data on NaPr2IrO6 by Materials Project

doi:10.17188/1188464

Title: Materials Data on NaPr2IrO6 by Materials Project

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Abstract

NaPr2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Na–O bond distances ranging from 2.28–2.35 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.92 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. All Ir–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing ONaPr2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ir5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-11913

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; NaPr2IrO6; Ir-Na-O-Pr

OSTI Identifier:: 1188464

DOI:: https://doi.org/10.17188/1188464

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                    The Materials Project. Materials Data on NaPr2IrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188464.

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                    The Materials Project. Materials Data on NaPr2IrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188464

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                    The Materials Project. 2020.  
"Materials Data on NaPr2IrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188464.  https://www.osti.gov/servlets/purl/1188464. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188464,

  title        = {Materials Data on NaPr2IrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPr2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Na–O bond distances ranging from 2.28–2.35 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.92 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. All Ir–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing ONaPr2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ir5+ atom.},

  doi          = {10.17188/1188464},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188464

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