Materials Data on Ba9(RhO3)8 by Materials Project

doi:10.17188/1267822

Title: Materials Data on Ba9(RhO3)8 by Materials Project

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Abstract

Ba9Rh8O24 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. There are five inequivalent Rh+3.75+ sites. In the first Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Rh–O bond lengths. In the second Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Rh–O bond lengths. In the third Rh+3.75+ site, Rh+3.75+ is bonded to six equivalent O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the fourth Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Rh–O bond lengths.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-554262

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; Ba9(RhO3)8; Ba-O-Rh

OSTI Identifier:: 1267822

DOI:: https://doi.org/10.17188/1267822

Citation Formats


                    The Materials Project. Materials Data on Ba9(RhO3)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267822.

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                    The Materials Project. Materials Data on Ba9(RhO3)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267822

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                    The Materials Project. 2020.  
"Materials Data on Ba9(RhO3)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267822.  https://www.osti.gov/servlets/purl/1267822. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1267822,

  title        = {Materials Data on Ba9(RhO3)8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba9Rh8O24 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. There are five inequivalent Rh+3.75+ sites. In the first Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Rh–O bond lengths. In the second Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Rh–O bond lengths. In the third Rh+3.75+ site, Rh+3.75+ is bonded to six equivalent O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the fourth Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Rh–O bond lengths. In the fifth Rh+3.75+ site, Rh+3.75+ is bonded to six equivalent O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Rh+3.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Rh+3.75+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Rh+3.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Rh+3.75+ atoms.},

  doi          = {10.17188/1267822},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267822

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