Materials Data on H6PbCNCl3 by Materials Project

doi:10.17188/1351521

Title: Materials Data on H6PbCNCl3 by Materials Project

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Abstract

CH3NH3PbCl3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methylammonium molecule and one PbCl3 framework. In the PbCl3 framework, Pb2+ is bonded to six Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Pb–Cl bond distances ranging from 2.88–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Pb2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1021464

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; H6PbCNCl3; C-Cl-H-N-Pb

OSTI Identifier:: 1351521

DOI:: https://doi.org/10.17188/1351521

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                    The Materials Project. Materials Data on H6PbCNCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1351521.

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                    The Materials Project. Materials Data on H6PbCNCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1351521

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                    The Materials Project. 2020.  
"Materials Data on H6PbCNCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1351521.  https://www.osti.gov/servlets/purl/1351521. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1351521,

  title        = {Materials Data on H6PbCNCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3NH3PbCl3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methylammonium molecule and one PbCl3 framework. In the PbCl3 framework, Pb2+ is bonded to six Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Pb–Cl bond distances ranging from 2.88–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Pb2+ atoms.},

  doi          = {10.17188/1351521},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1351521

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