Materials Data on BaCu3O4 by Materials Project

doi:10.17188/1207704

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 to eight equivalent O2- atoms to form distorted face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.85 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. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Cu3 trigonal bipyramids.

Authors:: The Materials Project

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

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1207704

Report Number(s):: mp-3988

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; BaCu3O4; Ba-Cu-O

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                    The Materials Project. Materials Data on BaCu3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207704.

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                    The Materials Project. Materials Data on BaCu3O4 by Materials Project.  United States.  https://doi.org/10.17188/1207704

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                    The Materials Project. 2020.  
        "Materials Data on BaCu3O4 by Materials Project".  United States.  https://doi.org/10.17188/1207704.  https://www.osti.gov/servlets/purl/1207704.

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@article{osti_1207704,

  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 to eight equivalent O2- atoms to form distorted face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.85 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. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Cu3 trigonal bipyramids.},

  doi          = {10.17188/1207704},

  url          = {https://www.osti.gov/biblio/1207704},
  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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