Materials Data on BaLaZnRuO6 by Materials Project

doi:10.17188/1283284

Title: Materials Data on BaLaZnRuO6 by Materials Project

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Abstract

BaLaZnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent ZnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.07 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.83 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ru–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are four shorter (2.11 Å) and two longer (2.12 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-677191

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:: 1283284

DOI:: https://doi.org/10.17188/1283284

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                    The Materials Project. Materials Data on BaLaZnRuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283284.

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                    The Materials Project. Materials Data on BaLaZnRuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283284

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                    The Materials Project. 2020.  
"Materials Data on BaLaZnRuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283284.  https://www.osti.gov/servlets/purl/1283284. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1283284,

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

  author       = {The Materials Project},

  abstractNote = {BaLaZnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent ZnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.07 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.83 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ru–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are four shorter (2.11 Å) and two longer (2.12 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa2La2ZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom.},

  doi          = {10.17188/1283284},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1283284

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