Materials Data on SrPrFeRuO6 by Materials Project

doi:10.17188/1751674

Title: Materials Data on SrPrFeRuO6 by Materials Project

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Abstract

SrPrRuFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.83 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.02 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1218067

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; SrPrFeRuO6; Fe-O-Pr-Ru-Sr

OSTI Identifier:: 1751674

DOI:: https://doi.org/10.17188/1751674

Citation Formats


                    The Materials Project. Materials Data on SrPrFeRuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751674.

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                    The Materials Project. Materials Data on SrPrFeRuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751674

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                    The Materials Project. 2020.  
"Materials Data on SrPrFeRuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751674.  https://www.osti.gov/servlets/purl/1751674. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1751674,

  title        = {Materials Data on SrPrFeRuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrPrRuFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.83 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.02 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom.},

  doi          = {10.17188/1751674},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751674

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