Materials Data on Ba6Y2Ru3PtO18 by Materials Project

doi:10.17188/1730900

Title: Materials Data on Ba6Y2Ru3PtO18 by Materials Project

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Abstract

Ba6Y2Ru3PtO18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six 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, a faceface with one PtO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.97–3.07 Å. In the second 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, a faceface with one RuO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.98–3.20 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1228458

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; Ba6Y2Ru3PtO18; Ba-O-Pt-Ru-Y

OSTI Identifier:: 1730900

DOI:: https://doi.org/10.17188/1730900

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                    The Materials Project. Materials Data on Ba6Y2Ru3PtO18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730900.

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                    The Materials Project. Materials Data on Ba6Y2Ru3PtO18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730900

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                    The Materials Project. 2020.  
"Materials Data on Ba6Y2Ru3PtO18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730900.  https://www.osti.gov/servlets/purl/1730900. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1730900,

  title        = {Materials Data on Ba6Y2Ru3PtO18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba6Y2Ru3PtO18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six 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, a faceface with one PtO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.97–3.07 Å. In the second 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, a faceface with one RuO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.98–3.20 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.93–3.16 Å. In the fourth 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 YO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.17 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two YO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent PtO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two YO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.01 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent PtO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.19 Å) and three longer (2.26 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.22 Å) and three longer (2.24 Å) Y–O bond lengths. There are three inequivalent Ru+4.67+ sites. In the first Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. In the second Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 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 (1.98 Å) and three longer (2.05 Å) Ru–O bond lengths. In the third Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ru–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 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 (2.07 Å) Pt–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Pt4+ atom. In the fifth O2- site, O2- is bonded to four Ba2+, one Ru+4.67+, and one Pt4+ atom to form a mixture of distorted corner and face-sharing OBa4RuPt octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.67+ atoms.},

  doi          = {10.17188/1730900},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1730900

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