Materials Data on BaNaCuBrO2 by Materials Project

doi:10.17188/1740678

Title: Materials Data on BaNaCuBrO2 by Materials Project

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Abstract

NaBaCuO2Br crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Na–O bond lengths are 2.49 Å. All Na–Br bond lengths are 3.49 Å. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.63 Å. All Ba–Br bond lengths are 3.50 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to two equivalent Na1+, two equivalent Ba2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Na2Cu2 octahedra. The corner-sharing octahedral tilt angles are 7°. Br1- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and four equivalent Ba2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1147772

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; BaNaCuBrO2; Ba-Br-Cu-Na-O

OSTI Identifier:: 1740678

DOI:: https://doi.org/10.17188/1740678

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                    The Materials Project. Materials Data on BaNaCuBrO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740678.

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                    The Materials Project. Materials Data on BaNaCuBrO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740678

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                    The Materials Project. 2020.  
"Materials Data on BaNaCuBrO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740678.  https://www.osti.gov/servlets/purl/1740678. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1740678,

  title        = {Materials Data on BaNaCuBrO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBaCuO2Br crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Na–O bond lengths are 2.49 Å. All Na–Br bond lengths are 3.49 Å. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.63 Å. All Ba–Br bond lengths are 3.50 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to two equivalent Na1+, two equivalent Ba2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Na2Cu2 octahedra. The corner-sharing octahedral tilt angles are 7°. Br1- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and four equivalent Ba2+ atoms.},

  doi          = {10.17188/1740678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740678

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