Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project

doi:10.17188/1268272

Title: Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project

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Abstract

Ba6Ru2Pt(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 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 three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent RuO6 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 2.96–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.56 Å. There are one shorter (3.24 Å) and three longer (3.52 Å) Ba–Cl bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-554949

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; Ba6Ru2Pt(ClO6)2; Ba-Cl-O-Pt-Ru

OSTI Identifier:: 1268272

DOI:: https://doi.org/10.17188/1268272

Citation Formats


                    The Materials Project. Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268272.

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                    The Materials Project. Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268272

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                    The Materials Project. 2020.  
"Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268272.  https://www.osti.gov/servlets/purl/1268272. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1268272,

  title        = {Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba6Ru2Pt(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 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 three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent RuO6 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 2.96–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.56 Å. There are one shorter (3.24 Å) and three longer (3.52 Å) Ba–Cl bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are three shorter (1.89 Å) and three longer (2.13 Å) Ru–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Pt4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.},

  doi          = {10.17188/1268272},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268272

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