Materials Data on Ba2PrIrO6 by Materials Project

doi:10.17188/1653149

Title: Materials Data on Ba2PrIrO6 by Materials Project

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Abstract

Ba2PrIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.34 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (2.34 Å) and four longer (2.35 Å) Pr–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom.

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1228566

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; Ba2PrIrO6; Ba-Ir-O-Pr

OSTI Identifier:: 1653149

DOI:: https://doi.org/10.17188/1653149

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                    The Materials Project. Materials Data on Ba2PrIrO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1653149.

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                    The Materials Project. Materials Data on Ba2PrIrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653149

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                    The Materials Project. 2019.  
"Materials Data on Ba2PrIrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653149.  https://www.osti.gov/servlets/purl/1653149. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1653149,

  title        = {Materials Data on Ba2PrIrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2PrIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.34 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (2.34 Å) and four longer (2.35 Å) Pr–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom.},

  doi          = {10.17188/1653149},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1653149

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