Materials Data on Cs2TaCuBr6 by Materials Project

doi:10.17188/1733007

Title: Materials Data on Cs2TaCuBr6 by Materials Project

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Abstract

Cs2TaCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Cs–Br bond lengths are 3.82 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.66 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.74 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ta3+, and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1112910

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; Cs2TaCuBr6; Br-Cs-Cu-Ta

OSTI Identifier:: 1733007

DOI:: https://doi.org/10.17188/1733007

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                    The Materials Project. Materials Data on Cs2TaCuBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733007.

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                    The Materials Project. Materials Data on Cs2TaCuBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733007

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                    The Materials Project. 2020.  
"Materials Data on Cs2TaCuBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733007.  https://www.osti.gov/servlets/purl/1733007. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1733007,

  title        = {Materials Data on Cs2TaCuBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2TaCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Cs–Br bond lengths are 3.82 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.66 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.74 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ta3+, and one Cu1+ atom.},

  doi          = {10.17188/1733007},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1733007

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