Materials Data on Ba3LiRu2O9 by Materials Project

doi:10.17188/1266418

Title: Materials Data on Ba3LiRu2O9 by Materials Project

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Abstract

LiBa3Ru2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.15 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.94–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Ba–O bond lengths. Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners withmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-542122

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; Ba3LiRu2O9; Ba-Li-O-Ru

OSTI Identifier:: 1266418

DOI:: https://doi.org/10.17188/1266418

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                    The Materials Project. Materials Data on Ba3LiRu2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266418.

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                    The Materials Project. Materials Data on Ba3LiRu2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266418

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                    The Materials Project. 2020.  
"Materials Data on Ba3LiRu2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266418.  https://www.osti.gov/servlets/purl/1266418. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1266418,

  title        = {Materials Data on Ba3LiRu2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBa3Ru2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.15 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.94–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Ba–O bond lengths. Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.88 Å) and three longer (2.07 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+5.50+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.50+ atom.},

  doi          = {10.17188/1266418},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266418

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