Materials Data on BaRuO3 by Materials Project

doi:10.17188/1276609

Title: Materials Data on BaRuO3 by Materials Project

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Abstract

BaRuO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RuO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.92 Å) and six longer (2.97 Å) Ba–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt anglesmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-5773

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; BaRuO3; Ba-O-Ru

OSTI Identifier:: 1276609

DOI:: https://doi.org/10.17188/1276609

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                    The Materials Project. Materials Data on BaRuO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276609.

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                    The Materials Project. Materials Data on BaRuO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276609

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                    The Materials Project. 2020.  
"Materials Data on BaRuO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276609.  https://www.osti.gov/servlets/purl/1276609. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276609,

  title        = {Materials Data on BaRuO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaRuO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RuO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.92 Å) and six longer (2.97 Å) Ba–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.03 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms.},

  doi          = {10.17188/1276609},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276609

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