Materials Data on BaLaCuRuO6 by Materials Project

doi:10.17188/1207856

Title: Materials Data on BaLaCuRuO6 by Materials Project

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Abstract

LaBaCuRuO6 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 CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.76 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are four shorter (2.03 Å) and two longer (2.30 Å) Cu–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:: 2020-07-20

Other Number(s):: mp-41057

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; BaLaCuRuO6; Ba-Cu-La-O-Ru

OSTI Identifier:: 1207856

DOI:: https://doi.org/10.17188/1207856

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                    The Materials Project. Materials Data on BaLaCuRuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207856.

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                    The Materials Project. Materials Data on BaLaCuRuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207856

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                    The Materials Project. 2020.  
"Materials Data on BaLaCuRuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207856.  https://www.osti.gov/servlets/purl/1207856. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1207856,

  title        = {Materials Data on BaLaCuRuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaBaCuRuO6 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 CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.76 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are four shorter (2.03 Å) and two longer (2.30 Å) Cu–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 Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Cu2+ atom.},

  doi          = {10.17188/1207856},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207856

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