Materials Data on CsPbF3 by Materials Project

doi:10.17188/1276811

Title: Materials Data on CsPbF3 by Materials Project

Abstract

PbCsF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent PbF6 octahedra. All Cs–F bond lengths are 3.47 Å. Pb2+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.45 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing FCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Publication Date:: 2020-07-15

Other Number(s):: mp-5811

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CsPbF3; Cs-F-Pb

OSTI Identifier:: 1276811

DOI:: https://doi.org/10.17188/1276811

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                    The Materials Project. Materials Data on CsPbF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276811.

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                    The Materials Project. Materials Data on CsPbF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276811

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                    The Materials Project. 2020.  
"Materials Data on CsPbF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276811.  https://www.osti.gov/servlets/purl/1276811. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276811,

  title        = {Materials Data on CsPbF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbCsF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent PbF6 octahedra. All Cs–F bond lengths are 3.47 Å. Pb2+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.45 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing FCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1276811},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1276811

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)