Materials Data on Ba2LuIrO6 by Materials Project

doi:10.17188/1198808

Title: Materials Data on Ba2LuIrO6 by Materials Project

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Abstract

Ba2LuIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Lu–O bond lengths are 2.18 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ir–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to fourmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-22594

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; Ba2LuIrO6; Ba-Ir-Lu-O

OSTI Identifier:: 1198808

DOI:: https://doi.org/10.17188/1198808

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                    The Materials Project. Materials Data on Ba2LuIrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198808.

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                    The Materials Project. Materials Data on Ba2LuIrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1198808

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                    The Materials Project. 2020.  
"Materials Data on Ba2LuIrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1198808.  https://www.osti.gov/servlets/purl/1198808. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1198808,

  title        = {Materials Data on Ba2LuIrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2LuIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Lu–O bond lengths are 2.18 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ir–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom.},

  doi          = {10.17188/1198808},

  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/10.17188/1198808

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