Structural, optical, and radiation shielding properties of cyclosilicates crystals: Hirshfeld topological geometries

Abstract

AbstractThis study explores the structural, radiation, and optical properties of cyclosilicates minerals (CMs), providing comprehensive analyses of molar volumes, densities, band gap values, and effective atomic numbers. The structural properties were found to be dependent on the correlations with the interatomic interactions derived from the analysis of Hirshfeld topological surfaces (HTSs) and their voids. In examining a broad energy spectrum from 0.015 to 15 MeV, the study focuses on mass attenuation coefficient (MAC) and linear mass attenuation coefficient (LAC). Results show that MAC values are the highest for the BaTi(SiO3)3 crystal, highlighting its superior γ‐ray attenuation capabilities among other CMs. The study finds that Hirshfeld volume, and surface ranged between 344.21 and 2640.98 Å3 and 388.91 and 1326.97 Å2, reveals distinct electron density distribution characteristics in CM materials. The study probes the impact of HTSs on structural (113 < Vm < 686 cm3/mol), optical (1.95 < n < 2.38), and radiation shielding (13.0 < LAC < 102.0 1/cm at E = 15.0 keV) values, demonstrating that altering the O…A (A = atom in the CM crystal) interactions align with the charge density, potentially tuning other physical values.