Materials Data on CsPbI3 by Materials Project

doi:10.17188/1694740

Title: Materials Data on CsPbI3 by Materials Project

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Abstract

CsPbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.49 Å. Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are two shorter (3.21 Å) and four longer (3.22 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1120768

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; CsPbI3; Cs-I-Pb

OSTI Identifier:: 1694740

DOI:: https://doi.org/10.17188/1694740

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                    The Materials Project. Materials Data on CsPbI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694740.

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                    The Materials Project. Materials Data on CsPbI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694740

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                    The Materials Project. 2020.  
"Materials Data on CsPbI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694740.  https://www.osti.gov/servlets/purl/1694740. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1694740,

  title        = {Materials Data on CsPbI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsPbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.49 Å. Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are two shorter (3.21 Å) and four longer (3.22 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1694740},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1694740

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