Materials Data on Ba2Ru7O18 by Materials Project

doi:10.17188/1270865

Title: Materials Data on Ba2Ru7O18 by Materials Project

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Abstract

Ba2Ru7O18 crystallizes in the triclinic P-1 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 2.74–3.26 Å. There are four inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ru–O bond distances ranging from 1.86–2.10 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are amore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-559442

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; Ba2Ru7O18; Ba-O-Ru

OSTI Identifier:: 1270865

DOI:: https://doi.org/10.17188/1270865

Citation Formats


                    The Materials Project. Materials Data on Ba2Ru7O18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270865.

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                    The Materials Project. Materials Data on Ba2Ru7O18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270865

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                    The Materials Project. 2020.  
"Materials Data on Ba2Ru7O18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270865.  https://www.osti.gov/servlets/purl/1270865. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1270865,

  title        = {Materials Data on Ba2Ru7O18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ru7O18 crystallizes in the triclinic P-1 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 2.74–3.26 Å. There are four inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ru–O bond distances ranging from 1.86–2.10 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ru–O bond distances ranging from 1.86–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+4.57+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+4.57+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru+4.57+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Ru+4.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ru+4.57+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms.},

  doi          = {10.17188/1270865},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270865

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