Materials Data on Sr6(RhO3)5 by Materials Project

doi:10.17188/1271784

Title: Materials Data on Sr6(RhO3)5 by Materials Project

Abstract

Sr6(RhO3)5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first 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 2.55–2.97 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 2.48–2.95 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 2.55–2.96 Å. In the fourth 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 2.49–2.82 Å. In the fifth 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 2.54–3.07 Å. In the sixth 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 2.49–2.84 Å. There are six inequivalent Rh+3.60+ sites. In the first Rh+3.60+ site, Rh+3.60+ is bondedmore »« less

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-29

Other Number(s):: mp-561047

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Sr6(RhO3)5; O-Rh-Sr

OSTI Identifier:: 1271784

DOI:: 10.17188/1271784

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Sr6(RhO3)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271784.

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                    Persson, Kristin, & Project, Materials. Materials Data on Sr6(RhO3)5 by Materials Project.  United States.  doi:10.17188/1271784.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Sr6(RhO3)5 by Materials Project".  United States.  doi:10.17188/1271784.  https://www.osti.gov/servlets/purl/1271784. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1271784,

  title        = {Materials Data on Sr6(RhO3)5 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {Sr6(RhO3)5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first 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 2.55–2.97 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 2.48–2.95 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 2.55–2.96 Å. In the fourth 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 2.49–2.82 Å. In the fifth 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 2.54–3.07 Å. In the sixth 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 2.49–2.84 Å. There are six inequivalent Rh+3.60+ sites. In the first Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.04–2.08 Å. In the second Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Rh–O bond lengths. In the third Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the fourth Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the fifth Rh+3.60+ site, Rh+3.60+ 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 sixth Rh+3.60+ site, Rh+3.60+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.08 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 28°. In the eleventh O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 27°.},

  doi          = {10.17188/1271784},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)