Materials Data on BaCu3O4 by Materials Project

doi:10.17188/1267190

Title: Materials Data on BaCu3O4 by Materials Project

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Abstract

BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted linear geometry to two equivalent Cu2+ and eight equivalent O2- atoms. Both Ba–Cu bond lengths are 2.68 Å. All Ba–O bond lengths are 3.31 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing CuBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-546449

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; BaCu3O4; Ba-Cu-O

OSTI Identifier:: 1267190

DOI:: https://doi.org/10.17188/1267190

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                    The Materials Project. Materials Data on BaCu3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267190.

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                    The Materials Project. Materials Data on BaCu3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267190

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                    The Materials Project. 2020.  
"Materials Data on BaCu3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267190.  https://www.osti.gov/servlets/purl/1267190. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267190,

  title        = {Materials Data on BaCu3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted linear geometry to two equivalent Cu2+ and eight equivalent O2- atoms. Both Ba–Cu bond lengths are 2.68 Å. All Ba–O bond lengths are 3.31 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing CuBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu2+ atoms.},

  doi          = {10.17188/1267190},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267190

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