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oai:figshare.com:article/34020616 2026-09-29T03:08:49Z category_1 category_146 category_915 category_7 category_873 category_134 portal_63 item_type_6 month_year_09_2026

Guanidinium-Based Hybrid Antimony Halide Scintillators for High-Resolution X‑ray Imaging and 3D Reconstruction Mingli Liang (5908379) Kun Liu (148201) Weigui Li (25085454) Yunfeng Zhang (87124) Le Li (356426) Mingxin Zou (25133911) Xiangmei Liu (307914) Sasa Wang (3899938) Biophysics Space Science Physical Sciences not elsewhere classified Medicine Chemical Sciences not elsewhere classified Virology reduces lattice relaxation pronounced thermal quenching offering valuable guidance minimizes nonradiative losses 15412 photons mev 1 lp mm regulating ste dynamics combined structural analyses tpg )< sub dpg )< sub 6 </ sub 3 </ sub 2 </ sub 3 –</ sup 3 +</ sup 2 –</ sup 2 </ sup high light yield structural rigidity state dynamics work elucidates trapped exciton theoretical calculations systematically investigate stereochemical activity spectroscopic studies scintillation properties scintillation performance ray imaging ray detection rational design performance scintillators lone pair influences self four compounds dose x distorted square dimensional x critical role coordination environments Regulating excited-state dynamics is essential for developing high-performance scintillators. Herein, we systematically investigate how the coordination environments of Sb³⁺ influences self-trapped exciton (STE)-mediated scintillation in a series of zero-dimensional guanidinium-based hybrid antimony halides. Four compounds, (DPG)₃SbCl₆, (DPG)₃SbBr₆, (TPG)₂SbCl₅, and (TPG)₂SbBr₅, featuring either symmetric octahedral [SbX₆]^3– or distorted square-pyramidal [SbX₅]^2– units, are investigated. Through combined structural analyses, spectroscopic studies, and theoretical calculations, we reveal that octahedral coordination effectively suppresses the stereochemical activity of the Sb³⁺ 5s² lone pair, reduces lattice relaxation, and minimizes nonradiative losses. In contrast, the distorted square-pyramidal geometry induces enhanced structural relaxation and electron–phonon coupling, resulting in pronounced thermal quenching. Notably, (DPG)₃SbBr₆ achieves an optimal balance among exciton localization, structural rigidity, and scintillation performance, delivering a high light yield of 15412 photons MeV^–1 and low-dose X-ray detection with high-resolution (10.1 lp mm^–1) radiography and three-dimensional X-ray imaging. This work elucidates the critical role of Sb³⁺ coordination environments in regulating STE dynamics and scintillation properties, offering valuable guidance for the rational design of efficient hybrid metal halide scintillators. 2026-09-28T00:00:00Z Text Journal contribution 10.1021/acs.inorgchem.6c03756.s001 https://figshare.com/articles/journal_contribution/Guanidinium-Based_Hybrid_Antimony_Halide_Scintillators_for_High-Resolution_X_ray_Imaging_and_3D_Reconstruction/34020616 CC BY-NC 4.0