Materials Data on K2YAuBr6 by Materials Project

doi:10.17188/1747816

Title: Materials Data on K2YAuBr6 by Materials Project

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Abstract

K2YAuBr6 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 YBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All K–Br bond lengths are 3.99 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.79 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.85 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Y3+, and one Au1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1112058

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; K2YAuBr6; Au-Br-K-Y

OSTI Identifier:: 1747816

DOI:: https://doi.org/10.17188/1747816

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                    The Materials Project. Materials Data on K2YAuBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747816.

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                    The Materials Project. Materials Data on K2YAuBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747816

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                    The Materials Project. 2020.  
"Materials Data on K2YAuBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747816.  https://www.osti.gov/servlets/purl/1747816. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1747816,

  title        = {Materials Data on K2YAuBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2YAuBr6 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 YBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All K–Br bond lengths are 3.99 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.79 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.85 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Y3+, and one Au1+ atom.},

  doi          = {10.17188/1747816},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747816

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