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DOE OSTI · 1315484

Materials Data on H6PbCI3N by Materials Project

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Abstract

CH3NH3PbI3 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 PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Pb–I bond distances ranging from 3.14–3.31 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms.

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36 MATERIALS SCIENCEC-H-I-N-Pbcrystal structureH6PbCI3N

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2020-07-22. Materials Data on H6PbCI3N by Materials Project. https://doi.org/10.17188/1315484

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36 MATERIALS SCIENCE↗