Materials Data on Ba4Cu3SeO6 by Materials Project

doi:10.17188/1686528

Title: Materials Data on Ba4Cu3SeO6 by Materials Project

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Abstract

Ba4Cu3SeO6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to two equivalent Se2- and six equivalent O2- atoms to form a mixture of corner and face-sharing BaSe2O6 hexagonal bipyramids. Both Ba–Se bond lengths are 3.44 Å. All Ba–O bond lengths are 2.81 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1147645

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; Ba4Cu3SeO6; Ba-Cu-O-Se

OSTI Identifier:: 1686528

DOI:: https://doi.org/10.17188/1686528

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                    The Materials Project. Materials Data on Ba4Cu3SeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686528.

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                    The Materials Project. Materials Data on Ba4Cu3SeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686528

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                    The Materials Project. 2020.  
"Materials Data on Ba4Cu3SeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686528.  https://www.osti.gov/servlets/purl/1686528. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1686528,

  title        = {Materials Data on Ba4Cu3SeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Cu3SeO6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to two equivalent Se2- and six equivalent O2- atoms to form a mixture of corner and face-sharing BaSe2O6 hexagonal bipyramids. Both Ba–Se bond lengths are 3.44 Å. All Ba–O bond lengths are 2.81 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1686528},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1686528

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