Materials Data on Ba2CuO6 by Materials Project

doi:10.17188/1730501

Title: Materials Data on Ba2CuO6 by Materials Project

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Abstract

Ba2CuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share faces with eight equivalent BaO12 cuboctahedra. There is four shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1182377

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; Ba2CuO6; Ba-Cu-O

OSTI Identifier:: 1730501

DOI:: https://doi.org/10.17188/1730501

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                    The Materials Project. Materials Data on Ba2CuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730501.

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                    The Materials Project. Materials Data on Ba2CuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730501

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                    The Materials Project. 2020.  
"Materials Data on Ba2CuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730501.  https://www.osti.gov/servlets/purl/1730501. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1730501,

  title        = {Materials Data on Ba2CuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share faces with eight equivalent BaO12 cuboctahedra. There is four shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom.},

  doi          = {10.17188/1730501},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1730501

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