Materials Data on Ba5Ru2Cl2O9 by Materials Project

doi:10.17188/1269356

Title: Materials Data on Ba5Ru2Cl2O9 by Materials Project

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Abstract

Ba5Ru2Cl2O9 crystallizes in the hexagonal P6_3/mmc 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 (2.73 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.15 Å. In the second 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 2.57 Å. There are one shorter (3.22 Å) and three longer (3.54 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Ba–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-556443

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; Ba5Ru2Cl2O9; Ba-Cl-O-Ru

OSTI Identifier:: 1269356

DOI:: https://doi.org/10.17188/1269356

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                    The Materials Project. Materials Data on Ba5Ru2Cl2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269356.

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                    The Materials Project. Materials Data on Ba5Ru2Cl2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269356

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                    The Materials Project. 2020.  
"Materials Data on Ba5Ru2Cl2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269356.  https://www.osti.gov/servlets/purl/1269356. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269356,

  title        = {Materials Data on Ba5Ru2Cl2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Ru2Cl2O9 crystallizes in the hexagonal P6_3/mmc 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 (2.73 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.15 Å. In the second 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 2.57 Å. There are one shorter (3.22 Å) and three longer (3.54 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Ba–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form distorted OBa4Ru2 octahedra that share corners with six equivalent OBa4Ru2 octahedra, corners with two equivalent ClBa5 trigonal bipyramids, and faces with four equivalent OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent OBa4Ru2 octahedra, corners with six equivalent ClBa5 trigonal bipyramids, and edges with three equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.},

  doi          = {10.17188/1269356},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269356

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