Materials Data on NaPr2RuO6 by Materials Project

doi:10.17188/1266562

Title: Materials Data on NaPr2RuO6 by Materials Project

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Abstract

NaPr2RuO6 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 RuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Na–O bond distances ranging from 2.29–2.34 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.93 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. 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 Ru5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Pr3+, and one Ru5+ atom to form distorted corner-sharing ONaPr2Ru trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ru5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-542512

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; NaPr2RuO6; Na-O-Pr-Ru

OSTI Identifier:: 1266562

DOI:: https://doi.org/10.17188/1266562

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                    The Materials Project. Materials Data on NaPr2RuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266562.

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                    The Materials Project. Materials Data on NaPr2RuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266562

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                    The Materials Project. 2020.  
"Materials Data on NaPr2RuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266562.  https://www.osti.gov/servlets/purl/1266562. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1266562,

  title        = {Materials Data on NaPr2RuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPr2RuO6 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 RuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Na–O bond distances ranging from 2.29–2.34 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.93 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. 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 Ru5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Pr3+, and one Ru5+ atom to form distorted corner-sharing ONaPr2Ru trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ru5+ atom.},

  doi          = {10.17188/1266562},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1266562

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