Materials Data on K2TaCuBr6 by Materials Project

doi:10.17188/1757822

Title: Materials Data on K2TaCuBr6 by Materials Project

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Abstract

K2TaCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All K–Br bond lengths are 3.76 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.64 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ta3+, and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1112217

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; K2TaCuBr6; Br-Cu-K-Ta

OSTI Identifier:: 1757822

DOI:: https://doi.org/10.17188/1757822

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                    The Materials Project. Materials Data on K2TaCuBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757822.

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                    The Materials Project. Materials Data on K2TaCuBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757822

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                    The Materials Project. 2020.  
"Materials Data on K2TaCuBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757822.  https://www.osti.gov/servlets/purl/1757822. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757822,

  title        = {Materials Data on K2TaCuBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2TaCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All K–Br bond lengths are 3.76 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.64 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ta3+, and one Cu1+ atom.},

  doi          = {10.17188/1757822},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757822

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