Materials Data on BaLaZnRuO6 by Materials Project

doi:10.17188/1207635

Title: Materials Data on BaLaZnRuO6 by Materials Project

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Abstract

BaLaZnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.16 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.90 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the third O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-39259

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; BaLaZnRuO6; Ba-La-O-Ru-Zn

OSTI Identifier:: 1207635

DOI:: https://doi.org/10.17188/1207635

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                    The Materials Project. Materials Data on BaLaZnRuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207635.

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                    The Materials Project. Materials Data on BaLaZnRuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207635

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                    The Materials Project. 2020.  
"Materials Data on BaLaZnRuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207635.  https://www.osti.gov/servlets/purl/1207635. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1207635,

  title        = {Materials Data on BaLaZnRuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaZnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.16 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.90 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom.},

  doi          = {10.17188/1207635},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207635

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