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1. Photo-induced halide redistribution in 2D halide perovskite lateral heterostructures

   https://doi.org/10.1016/j.joule.2023.08.003  

   Luo, Yanqi; Zhang, Shuchen; Chen, Jia-Shiang; Ma, Xuedan; Ma, Ke; Deng, Junjing; Jiang, Yi; Li, Luxi; Lai, Barry; Chen, Si; et al (October 2023, Joule)
2. Electron-density analysis of halide...halide through-space magnetic exchange

   https://doi.org/10.1107/S1600576725000536  

   Scatena, Rebecca; Manson, Zachary E; Villa, Danielle Y; Manson, Jamie L; Allan, David R; Goddard, Paul A; Johnson, Roger D (April 2025, Journal of Applied Crystallography)

   We present a combined experimental and density functional theory study that characterizes the charge and spin density in NiX₂(3,5-lutidine)₄(X= Cl, Br and I). In this material, magnetic exchange interactions occur via Ni²⁺–halide...halide–Ni²⁺pathways, forming one-dimensional chains. We find evidence for weak halide...halide covalency in the iodine system, which is greatly reduced whenX= Br and is absent forX= Cl; this is consistent with the reported `switching-on' of magnetic exchange in the larger-halide cases. Our results are benchmarked against density functional theory calculations on [NiHF₂(pyrazine)₂]SbF₆, in which the primary magnetic exchange is mediated by F–H–F bridging ligands. This comparison indicates that, despite the largely depleted charge density found at the centre of halide...halide bonds, these through-space interactions can support strong magnetic exchange gated by weak covalency and enhanced by significant electron density overlapping that of the transition metal centres. 

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3. Halide Ion Microhydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters

   https://doi.org/10.1021/acs.jpca.9b00816  

   Bajaj, Pushp; Riera, Marc; Lin, Jason K.; Mendoza Montijo, Yaira E.; Gazca, Jessica; Paesani, Francesco (March 2019, The Journal of Physical Chemistry A)
4. Mixed-valence halide perovskites

   https://doi.org/10.1016/j.ccr.2025.216719  

   Deschene, Christina R; Zwanziger, Clara; Matheu, Roc; Karunadasa, Hemamala I (September 2025, Coordination Chemistry Reviews)
5. 3D Lead‐Organoselenide‐Halide Perovskites and their Mixed‐Chalcogenide and Mixed‐Halide Alloys

   https://doi.org/10.1002/anie.202408443  

   Li, Jiayi; Wang, Yang; Saha, Santanu; Chen, Zhihengyu; Hofmann, Jan; Misleh, Jason; Chapman, Karena_W; Reimer, Jeffrey_A; Filip, Marina_R; Karunadasa, Hemamala_I (September 2024, Angewandte Chemie International Edition)

   Abstract We incorporate Se into the 3D halide perovskite framework using the zwitterionic ligand: SeCYS (⁺NH₃(CH₂)₂Se⁻), which occupies both the X⁻and A⁺sites in the prototypical ABX₃perovskite. The new organoselenide‐halide perovskites: (SeCYS)PbX₂(X=Cl, Br) expand upon the recently discovered organosulfide‐halide perovskites. Single‐crystal X‐ray diffraction and pair distribution function analysis reveal the average structures of the organoselenide‐halide perovskites, whereas the local lead coordination environments and their distributions were probed through solid‐state⁷⁷Se and²⁰⁷Pb NMR, complemented by theoretical simulations. Density functional theory calculations illustrate that the band structures of (SeCYS)PbX₂largely resemble those of their S analogs, with similar band dispersion patterns, yet with a considerable band gap decrease. Optical absorbance measurements indeed show band gaps of 2.07 and 1.86 eV for (SeCYS)PbX₂with X=Cl and Br, respectively. We further demonstrate routes to alloying the halides (Cl, Br) and chalcogenides (S, Se) continuously tuning the band gap from 1.86 to 2.31 eV–straddling the ideal range for tandem solar cells or visible‐light photocatalysis. The comprehensive description of the average and local structures, and how they can fine‐tune the band gap and potential trap states, respectively, establishes the foundation for understanding this new perovskite family, which combines solid‐state and organo‐main‐group chemistry. 

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