Materials Data on Sr(RuO3)2 by Materials Project

doi:10.17188/1206661

Title: Materials Data on Sr(RuO3)2 by Materials Project

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Abstract

Sr(RuO3)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.99 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ru–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-33797

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; Sr(RuO3)2; O-Ru-Sr

OSTI Identifier:: 1206661

DOI:: https://doi.org/10.17188/1206661

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                    The Materials Project. Materials Data on Sr(RuO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206661.

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                    The Materials Project. Materials Data on Sr(RuO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206661

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                    The Materials Project. 2020.  
"Materials Data on Sr(RuO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206661.  https://www.osti.gov/servlets/purl/1206661. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1206661,

  title        = {Materials Data on Sr(RuO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr(RuO3)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.99 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ru–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms.},

  doi          = {10.17188/1206661},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206661

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