Materials Data on CsPbBr3 by Materials Project

doi:10.17188/1675601

Title: Materials Data on CsPbBr3 by Materials Project

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Abstract

CsPbBr3 is Ilmenite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.89–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.89 Å) and two longer (4.00 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 10–21°. There are a spread of Pb–Br bond distances ranging from 3.01–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Cs1+ and two equivalent Pb2+ atoms to form distorted corner-sharing BrCs2Pb2 trigonal pyramids. In the fourth Br1- site, Br1- is bonded in a distorted see-saw-like geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1120725

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:: 1675601

DOI:: https://doi.org/10.17188/1675601

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                    The Materials Project. Materials Data on CsPbBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675601.

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                    The Materials Project. Materials Data on CsPbBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675601

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                    The Materials Project. 2020.  
"Materials Data on CsPbBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675601.  https://www.osti.gov/servlets/purl/1675601. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1675601,

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

  author       = {The Materials Project},

  abstractNote = {CsPbBr3 is Ilmenite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.89–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.89 Å) and two longer (4.00 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 10–21°. There are a spread of Pb–Br bond distances ranging from 3.01–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Cs1+ and two equivalent Pb2+ atoms to form distorted corner-sharing BrCs2Pb2 trigonal pyramids. In the fourth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1675601},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1675601

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