Materials Data on Ba2CuClO2 by Materials Project

doi:10.17188/1267495

Title: Materials Data on Ba2CuClO2 by Materials Project

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Abstract

Ba2CuO2Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.60 Å. All Ba–Cl bond lengths are 3.37 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent ClBa6 octahedra, corners with seven equivalent OBa3Cu tetrahedra, and edges with three equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl1- is bonded to six equivalent Ba2+ atoms to form ClBa6 octahedra that share corners with six equivalent OBa3Cu tetrahedra, edges with six equivalent ClBa6 octahedra, and edges with six equivalent OBa3Cu tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-551456

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; Ba2CuClO2; Ba-Cl-Cu-O

OSTI Identifier:: 1267495

DOI:: https://doi.org/10.17188/1267495

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                    The Materials Project. Materials Data on Ba2CuClO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267495.

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                    The Materials Project. Materials Data on Ba2CuClO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267495

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                    The Materials Project. 2020.  
"Materials Data on Ba2CuClO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267495.  https://www.osti.gov/servlets/purl/1267495. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1267495,

  title        = {Materials Data on Ba2CuClO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CuO2Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.60 Å. All Ba–Cl bond lengths are 3.37 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent ClBa6 octahedra, corners with seven equivalent OBa3Cu tetrahedra, and edges with three equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl1- is bonded to six equivalent Ba2+ atoms to form ClBa6 octahedra that share corners with six equivalent OBa3Cu tetrahedra, edges with six equivalent ClBa6 octahedra, and edges with six equivalent OBa3Cu tetrahedra.},

  doi          = {10.17188/1267495},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267495

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