Materials Data on Cs2KAsBr6 by Materials Project

doi:10.17188/1675968

Title: Materials Data on Cs2KAsBr6 by Materials Project

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Abstract

Cs2KAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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 KBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 4.14 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one As3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1112792

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; Cs2KAsBr6; As-Br-Cs-K

OSTI Identifier:: 1675968

DOI:: https://doi.org/10.17188/1675968

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                    The Materials Project. Materials Data on Cs2KAsBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675968.

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                    The Materials Project. Materials Data on Cs2KAsBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675968

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                    The Materials Project. 2020.  
"Materials Data on Cs2KAsBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675968.  https://www.osti.gov/servlets/purl/1675968. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1675968,

  title        = {Materials Data on Cs2KAsBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2KAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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 KBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 4.14 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one As3+ atom.},

  doi          = {10.17188/1675968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675968

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