Materials Data on CsPbBr3 by Materials Project

doi:10.17188/1273990

Title: Materials Data on CsPbBr3 by Materials Project

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Abstract

CsPbBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.01 Å. Pb2+ is bonded to six Br1- atoms to form edge-sharing PbBr6 octahedra. There are a spread of Pb–Br bond distances ranging from 2.89–3.30 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing BrCs2Pb3 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pb2+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-567681

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:: 1273990

DOI:: https://doi.org/10.17188/1273990

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                    The Materials Project. Materials Data on CsPbBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273990.

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                    The Materials Project. Materials Data on CsPbBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273990

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                    The Materials Project. 2020.  
"Materials Data on CsPbBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273990.  https://www.osti.gov/servlets/purl/1273990. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1273990,

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

  author       = {The Materials Project},

  abstractNote = {CsPbBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.01 Å. Pb2+ is bonded to six Br1- atoms to form edge-sharing PbBr6 octahedra. There are a spread of Pb–Br bond distances ranging from 2.89–3.30 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing BrCs2Pb3 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pb2+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1273990},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273990

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