Materials Data on Ba5(RuO5)2 by Materials Project

doi:10.17188/1202980

Title: Materials Data on Ba5(RuO5)2 by Materials Project

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Abstract

Ba5Ru2O10 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.61 Å) and three longer (2.88 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.06 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.92 Å) and three longer (2.08 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-28908

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; Ba5(RuO5)2; Ba-O-Ru

OSTI Identifier:: 1202980

DOI:: https://doi.org/10.17188/1202980

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                    The Materials Project. Materials Data on Ba5(RuO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202980.

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                    The Materials Project. Materials Data on Ba5(RuO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202980

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                    The Materials Project. 2020.  
"Materials Data on Ba5(RuO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202980.  https://www.osti.gov/servlets/purl/1202980. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1202980,

  title        = {Materials Data on Ba5(RuO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Ru2O10 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.61 Å) and three longer (2.88 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.06 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.92 Å) and three longer (2.08 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru5+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°.},

  doi          = {10.17188/1202980},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202980

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