An experimental data library for the full CsPb(Cl,Br)3 compositional series

This dataset supports the publication “An experimental data library for the full CsPb(ClₓBr₁₋ₓ)₃ compositional series” (Mastej et al., 2025, Chemical Communications, 61(33), 6146–6149, DOI: 10.1039/D5CC00735F). It comprises a comprehensive structural and optical-property library for the complete series of mixed-halide perovskites CsPb(ClₓBr₁₋ₓ)₃ (x = 0 → 1 in incremental steps), synthesised using mechanochemistry to avoid solvent inclusion and miscibility gaps. This open dataset provides a benchmark resource for mixed-halide perovskite materials, enabling reproducible studies of structure–property relationships across the CsPb(ClₓBr₁₋ₓ)₃ solid solutions.

The dataset includes:

• Powder X-ray diffraction (PXRD) patterns for each composition.

• Reflectance and photoluminescence (PL) spectra and associated error estimates.

• Relaxed structural files (e.g., SQS input) and composition metadata.

• Tabulated optical band-gap values and compositional trend data.

This data library fills a significant gap in the halide-perovskite domain by providing consistent, high-quality benchmark data for the full chloride–bromide solid-solution series. It is intended for reuse in generative modelling, interatomic potential validation, structure–property trend analysis, and materials machine learning workflows.

Users are requested to cite the related publication when reusing the data. Licence: CC-BY 4.0.