Structural and topological insights into gamma-ray shielding of pyroxene crystals

This work explores the gamma-ray shielding properties of different pyroxene crystals (XY(Si,Al)2O6; X, Y = cations), focusing on clinopyroxenes and orthopyroxenes. The shielding parameters, including the MAC, LAC, and Z eff , were evaluated using structural and compositional data. Clinopyroxenes, such as Hedenbergite (density = 3.56 g/cm 3 , MAC = 1.002 cm 2 /g, Z eff = 20.62) and Aegirine (density = 3.55 g/cm 3 , MAC = 1.107 cm 2 /g, Z eff = 21.66), exhibit superior shielding capabilities, particularly at low photon energies. Orthopyroxenes, such as Ferrosilite (density = 3.25 g/cm 3 , MAC = 0.999 cm 2 /g, Z eff = 20.72) and Hypersthene (density = 3.50 g/cm 3 , MAC = 0.699 cm 2 /g, Z eff = 17.67), offer competitive performance in specific scenarios. The study highlights the critical role of density, atomic packing, and anion-cation radii ratios (R AC = 0.429−1.143) in determining radiation attenuation. Structural compactness, as revealed by Hirshfeld surface analysis, further enhances γ-ray shielding properties. These findings underscore the potential of pyroxenes as advanced shielding materials for high-energy environments, with applications in optical and electronic fields.