Materials Data on Ba4Ru3O10 by Materials Project

doi:10.17188/1192441

Title: Materials Data on Ba4Ru3O10 by Materials Project

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Abstract

Ba4Ru3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ru–O bond distances ranging from 1.95–2.13 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. All Ru–O bond lengths are 2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tiltmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-17304

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; Ba4Ru3O10; Ba-O-Ru

OSTI Identifier:: 1192441

DOI:: https://doi.org/10.17188/1192441

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                    The Materials Project. Materials Data on Ba4Ru3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192441.

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                    The Materials Project. Materials Data on Ba4Ru3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192441

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                    The Materials Project. 2020.  
"Materials Data on Ba4Ru3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192441.  https://www.osti.gov/servlets/purl/1192441. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1192441,

  title        = {Materials Data on Ba4Ru3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Ru3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ru–O bond distances ranging from 1.95–2.13 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. All Ru–O bond lengths are 2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru4+ atom.},

  doi          = {10.17188/1192441},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192441

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