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DOE OSTI · 1351521

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.

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36 MATERIALS SCIENCEC-Cl-H-N-Pbcrystal structureH6PbCNCl3

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2020-07-18. Materials Data on H6PbCNCl3 by Materials Project. https://doi.org/10.17188/1351521

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36 MATERIALS SCIENCE↗