Materials Data on Cs2AgBiBr6 by Materials Project

doi:10.17188/1706025

Title: Materials Data on Cs2AgBiBr6 by Materials Project

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Abstract

Cs2AgBiBr6 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 AgBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.86 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.88 Å. Br1- is bonded to four equivalent Cs1+, one Ag1+, and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4AgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1078250

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; Cs2AgBiBr6; Ag-Bi-Br-Cs

OSTI Identifier:: 1706025

DOI:: https://doi.org/10.17188/1706025

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                    The Materials Project. Materials Data on Cs2AgBiBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1706025.

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                    The Materials Project. Materials Data on Cs2AgBiBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706025

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                    The Materials Project. 2020.  
"Materials Data on Cs2AgBiBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706025.  https://www.osti.gov/servlets/purl/1706025. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1706025,

  title        = {Materials Data on Cs2AgBiBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2AgBiBr6 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 AgBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.86 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.88 Å. Br1- is bonded to four equivalent Cs1+, one Ag1+, and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4AgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1706025},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1706025

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