Materials Data on CsPbBr3 by Materials Project

doi:10.17188/1330982

Title: Materials Data on CsPbBr3 by Materials Project

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Abstract

CsPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.98 Å) and four longer (4.22 Å) Cs–Br bond lengths. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (3.00 Å) and four longer (3.01 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1014168

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; CsPbBr3; Br-Cs-Pb

OSTI Identifier:: 1330982

DOI:: https://doi.org/10.17188/1330982

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                    The Materials Project. Materials Data on CsPbBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1330982.

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                    The Materials Project. Materials Data on CsPbBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1330982

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                    The Materials Project. 2020.  
"Materials Data on CsPbBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1330982.  https://www.osti.gov/servlets/purl/1330982. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1330982,

  title        = {Materials Data on CsPbBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.98 Å) and four longer (4.22 Å) Cs–Br bond lengths. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (3.00 Å) and four longer (3.01 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1330982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1330982

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