Materials Data on Sr5(RhO3)4 by Materials Project

doi:10.17188/1677219

Title: Materials Data on Sr5(RhO3)4 by Materials Project

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Abstract

Sr5Rh4O12 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. There are seven inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) Rh–O bond lengths. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Rh–O bond lengths. In the third Rh+3.50+ site, Rh+3.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.10 Å. In the fourth Rh+3.50+ site, Rh+3.50+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1210337

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; Sr5(RhO3)4; O-Rh-Sr

OSTI Identifier:: 1677219

DOI:: https://doi.org/10.17188/1677219

Citation Formats


                    The Materials Project. Materials Data on Sr5(RhO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677219.

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                    The Materials Project. Materials Data on Sr5(RhO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677219

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                    The Materials Project. 2020.  
"Materials Data on Sr5(RhO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677219.  https://www.osti.gov/servlets/purl/1677219. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677219,

  title        = {Materials Data on Sr5(RhO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr5Rh4O12 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. There are seven inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) Rh–O bond lengths. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Rh–O bond lengths. In the third Rh+3.50+ site, Rh+3.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.10 Å. In the fourth Rh+3.50+ site, Rh+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.11 Å) Rh–O bond lengths. In the fifth Rh+3.50+ site, Rh+3.50+ is bonded to six equivalent O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the sixth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.12 Å) Rh–O bond lengths. In the seventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.03 Å) and three longer (2.09 Å) Rh–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Rh+3.50+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.50+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Rh+3.50+ atoms.},

  doi          = {10.17188/1677219},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677219

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