Materials Data on CsPbCl3 by Materials Project

doi:10.17188/1199184

Title: Materials Data on CsPbCl3 by Materials Project

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Abstract

CsPbCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent PbCl6 octahedra. All Cs–Cl bond lengths are 4.05 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent PbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Cl bond lengths are 2.87 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Publication Date:: 2020-05-30

Other Number(s):: mp-23037

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cl-Cs-Pb; CsPbCl3; crystal structure

OSTI Identifier:: 1199184

DOI:: https://doi.org/10.17188/1199184

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                    Materials Data on CsPbCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199184.

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                    Materials Data on CsPbCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199184

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                    2020.  
"Materials Data on CsPbCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199184.  https://www.osti.gov/servlets/purl/1199184. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1199184,

  title        = {Materials Data on CsPbCl3 by Materials Project},

  
  abstractNote = {CsPbCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent PbCl6 octahedra. All Cs–Cl bond lengths are 4.05 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent PbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Cl bond lengths are 2.87 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1199184},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1199184

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