Materials Data on BaRhO3 by Materials Project

doi:10.17188/1298438

Title: Materials Data on BaRhO3 by Materials Project

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Abstract

BaRhO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc 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 twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. There are six shorter (2.92 Å) and six longer (2.97 Å) Ba–O bond lengths. 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 RhO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (2.92 Å) and six longer (3.07 Å) Ba–O bond lengths. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RhO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.03 Å) Rh–O bond lengths. There are two inequivalent O2-more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-7685

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; BaRhO3; Ba-O-Rh

OSTI Identifier:: 1298438

DOI:: https://doi.org/10.17188/1298438

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                    The Materials Project. Materials Data on BaRhO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298438.

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                    The Materials Project. Materials Data on BaRhO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298438

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                    The Materials Project. 2020.  
"Materials Data on BaRhO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298438.  https://www.osti.gov/servlets/purl/1298438. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1298438,

  title        = {Materials Data on BaRhO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaRhO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc 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 twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. There are six shorter (2.92 Å) and six longer (2.97 Å) Ba–O bond lengths. 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 RhO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (2.92 Å) and six longer (3.07 Å) Ba–O bond lengths. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RhO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.03 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Rh4+ atoms.},

  doi          = {10.17188/1298438},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298438

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