Materials Data on Ba3SrRu2O9 by Materials Project

doi:10.17188/1281456

Title: Materials Data on Ba3SrRu2O9 by Materials Project

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Abstract

Ba3SrRu2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sr–O bond distances ranging from 2.39–2.46 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-6641

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; Ba3SrRu2O9; Ba-O-Ru-Sr

OSTI Identifier:: 1281456

DOI:: https://doi.org/10.17188/1281456

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                    The Materials Project. Materials Data on Ba3SrRu2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281456.

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                    The Materials Project. Materials Data on Ba3SrRu2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281456

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                    The Materials Project. 2020.  
"Materials Data on Ba3SrRu2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281456.  https://www.osti.gov/servlets/purl/1281456. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1281456,

  title        = {Materials Data on Ba3SrRu2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3SrRu2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sr–O bond distances ranging from 2.39–2.46 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom.},

  doi          = {10.17188/1281456},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281456

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