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DOE OSTI · 1317032

Materials Data on H6PbCI3N by Materials Project

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Abstract

CH3NH3PbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methylammonium molecules 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 12–29°. There are two shorter (3.25 Å) and four longer (3.26 Å) Pb–I bond lengths. There are two 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 bent 150 degrees geometry to two equivalent Pb2+ atoms.

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

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2020-04-30. Materials Data on H6PbCI3N by Materials Project. https://doi.org/10.17188/1317032

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DOE OSTI2026

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36 MATERIALS SCIENCE↗