Ordered Cationic Mixing in a 1D Organic–Inorganic Hybrid
Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide 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 3 and (1-MQ)PbI 3, 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 2 I 6, 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.
Source: Chemistry of Materials
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Funders: National Science Foundation, U.S. Department of Energy, Purdue University, Iowa State University, UK Research and Innovation, University of Warwick, Office of Science, Engineering and Physical Sciences Research Council, Division of Materials Research, Office of Advanced Cyberinfrastructure, Division of Chemistry, Basic Energy Sciences
Awards: G119480733, G121084387, G1286251239, G1358014364, G1418315740, G1453181110, G1519358529, G1555197637, G1638050999, G1785385585, G1786106607, G1787346651, G1841858939, G1866217153, Track 4: Advanced CI Coordination Ecosystem: Monitoring and Measurement Services, G2158296250, G2278757305, G2299875479, G2316606464, G2327333655, G2441759041, G249831736, G276469594, G285533474, G2888034965, G2984190673, The Materials and Molecular Modelling Hub, G3185749182, G3265821332, G338811424, G340479512, G3406661761, G3442159945, G3560160643, G3562386289, Sulis: An EPSRC platform for ensemble computing delivered by HPC Midlands+, G3898241218, G3927959030, G3969844302, G3993056153, Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS), G4010157413, G4024150276, G417250887, G4310967859, G4478963120, G4533703018, ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI), G498139845, Design and Preparation of Organic-Metal Halide Hybrids Exhibiting Charge Transfer, Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT), G5098925467, Baskerville 2.0: Enhanced Provision for High End and On-Demand Users, G5212984984, G524707868, G5367127336, G5438572437, G5464919783, G563088842, G5959670421, G6025207788, MRI: Acquisition of an X-ray Diffractometer at the University of Southern California, G6056274182, G6121277264, G6247045938, G6473820372, G694098485, Baskerville: a national accelerated compute resource, G6965887028, Tier 2 Hub in Materials and Molecular Modelling, G731264315, G754761654, G7916508619, G8174472116, Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI, G8687349323, Introducing heterogeneous HPC solutions to UK's MMM community, G878072758, G8943864594, G8994211811, G8997374688, G90098195, G969889393
OpenAlex ID: W4408822002