Ordered Cationic Mixing in a 1D Organic–Inorganic Hybrid

Hybrid metal halides are a remarkably dynamic family of materials that offer a flexible platform for exploring the novel crystal chemistry that emerges at the intersection of organic and inorganic solids. Herein, we report the discovery of a hybrid that contains two molecules effectively adopting isostructural geometry, (1-NA)PbI<sub>3</sub> and (1-MQ)PbI<sub>3</sub>, and our attempts to create solid solutions of the two beyond the 1:1 ratio. Single-crystal X-ray diffraction, combined with solid-state NMR measurements, clearly show that despite having nearly identical steric geometry, the only mixed phase attained was the composition (1-MQ)(1-NA)Pb<sub>2</sub>I<sub>6</sub>, which exhibits a high degree of order between the two molecules. We propose that this ordering is primarily driven by local molecular dipoles, which ultimately creates a band structure in the blended phase that is highly characteristic of the end members, with little sign of rehybridization between the organic or inorganic components.

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Publication Details

Journal
Chemistry of Materials
Published
2025-03-25
DOI
https://doi.org/10.1021/acs.chemmater.4c02364
Citations
1
Primary Topic
Perovskite Materials and Applications
Type
article
Field-Weighted Citation Impact
0.73

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article

Ordered Cationic Mixing in a 1D Organic–Inorganic Hybrid

Alexander G. Squires, David O. Scanlon, Brent C. Melot, Sujeewa N. S. Lamahewage et al.
1 citations
Chemistry of Materials
Perovskite Materials and Applications
0.73
article

Ordered Cationic Mixing in a 1D Organic–Inorganic Hybrid

Alexander G. Squires, David O. Scanlon, Brent C. Melot, Sujeewa N. S. Lamahewage, Aamani Ponnekanti, Yang G. Goh, Mark E. Thompson, Megan A. Cassingham, Aaron J. Rossini, Peter I. Djurovich, Sarah Karabadjakyan, Anna Wapner
article en
1 citations

Abstract

Hybrid metal halides are a remarkably dynamic family of materials that offer a flexible platform for exploring the novel crystal chemistry that emerges at the intersection of organic and inorganic solids. Herein, we report the discovery of a hybrid that contains two molecules effectively adopting isostructural geometry, (1-NA)PbI<sub>3</sub> and (1-MQ)PbI<sub>3</sub>, and our attempts to create solid solutions of the two beyond the 1:1 ratio. Single-crystal X-ray diffraction, combined with solid-state NMR measurements, clearly show that despite having nearly identical steric geometry, the only mixed phase attained was the composition (1-MQ)(1-NA)Pb<sub>2</sub>I<sub>6</sub>, which exhibits a high degree of order between the two molecules. We propose that this ordering is primarily driven by local molecular dipoles, which ultimately creates a band structure in the blended phase that is highly characteristic of the end members, with little sign of rehybridization between the organic or inorganic components.

Chemistry of MaterialsVol. 37(7)
University of Southern California (US), Iowa State University (US), California Southern University (US), Ames National Laboratory (US), Division of Materials Science and Engineering (AU), University of Birmingham (GB)
Engineering and Physical Sciences Research Council, Division of Materials Research, Division of Chemistry, Basic Energy Sciences
Openalex Percentile: Top 30%
Perovskite Materials and Applications
0.73
DOIOpen Access PDFOpenAlex
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