Materials Data on Ba(RuO2)6 by Materials Project

doi:10.17188/1272280

Title: Materials Data on Ba(RuO2)6 by Materials Project

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Abstract

BaRu6O12 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (3.11 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (3.11 Å) Ba–O bond lengths. There are three inequivalent Ru+3.67+ sites. In the first Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.94–2.07 Å. In the second Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ru–O bond distances ranging from 1.95–2.10 Å. In the third Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-561944

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; Ba(RuO2)6; Ba-O-Ru

OSTI Identifier:: 1272280

DOI:: https://doi.org/10.17188/1272280

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                    The Materials Project. Materials Data on Ba(RuO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272280.

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                    The Materials Project. Materials Data on Ba(RuO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272280

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                    The Materials Project. 2020.  
"Materials Data on Ba(RuO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272280.  https://www.osti.gov/servlets/purl/1272280. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1272280,

  title        = {Materials Data on Ba(RuO2)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaRu6O12 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (3.11 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (3.11 Å) Ba–O bond lengths. There are three inequivalent Ru+3.67+ sites. In the first Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.94–2.07 Å. In the second Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ru–O bond distances ranging from 1.95–2.10 Å. In the third Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ru–O bond distances ranging from 1.97–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the third O2- site, O2- is bonded to one Ba2+ and three Ru+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Ru+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Ru+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids.},

  doi          = {10.17188/1272280},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1272280

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