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<p>Five distinct polyphosphate compounds-KPb<sub>2</sub>(PO<sub>3</sub>)<sub>5</sub>, RbPb<sub>2</sub>(PO<sub>3</sub>)<sub>5</sub>, CsPb<sub>2</sub>(PO<sub>3</sub>)<sub>5</sub>, KBa<sub>2</sub>(PO<sub>3</sub>)<sub>5</sub>, and RbBa<sub>2</sub>(PO<sub>3</sub>)<sub>5</sub>-previously studied for nonlinear optical applications, are explored for their effectiveness in against possible ionizing radiation. The examination covers MAC and LAC in the range 0.015 &lt; E &lt; 15.0&#xa0;MeV via online data-base X-COM analysis. This study integrates insights from Hirshfeld surface analysis, shedding light on the intermolecular interactions and topological features influencing radiation shielding properties. The findings reveal distinct trends in MAC and LAC in the studied γ-rays energies, with KBa<sub>2</sub>(PO<sub>3</sub>)<sub>5</sub> (0.03 &lt; MAC &lt; 5507&#xa0;cm<sup>2</sup>/g, 0.11 &lt; LAC &lt; 1141 1/cm) emerging as a particularly efficient γ-ray attenuator. Comparison with SiO<sub>2</sub> (0.02 &lt; MAC &lt; 5.81&#xa0;cm<sup>2</sup>/g, 0.05 &lt; LAC &lt; 12.82 1/cm) underscores superiority against radiation of polyphosphate crystals. Moreover, the influence interatomic interactions on shielding effectiveness via Hirshfeld analysis are explored with O…O of 41%, and O…A (A = Pb, Ba) as 31.1% for Cs…O, 25.8% for P…O, 14.1% for K…O, 29.9% for Pb…O contribute mostly to the MAC and LAC values. The study introduces an innovative approach, combining Hirshfeld topological surfaces ∈ [328.1, 338.6] Å<sup>2</sup>, and volumes ∈ [307.3, 315.5] Å<sup>3</sup>, with void surface ∈ [368.1, 373.4] Å<sup>2</sup>, and volume ∈ [483.9, 496.3] Å<sup>3</sup> analysis, aiming to optimize polyphosphate crystals for enhanced radiation shielding efficacy. The insights presented a possible application of these crystals, ranging from nonlinear optics to γ-radiation defenses.</p>

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Optimizing radiation shielding competence of AB2(PO3)5 [A = K, Rb, Cs; B = Pb, Ba] polyphosphates: Hirshfeld geometries tuning

  • 期刊论文

  • 发表日期：

    2025年3月10日

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  • Z. Y. Khattari,
  • Y. N. Zhuravlev

摘要

Five distinct polyphosphate compounds-KPb2(PO3)5, RbPb2(PO3)5, CsPb2(PO3)5, KBa2(PO3)5, and RbBa2(PO3)5-previously studied for nonlinear optical applications, are explored for their effectiveness in against possible ionizing radiation. The examination covers MAC and LAC in the range 0.015 < E < 15.0 MeV via online data-base X-COM analysis. This study integrates insights from Hirshfeld surface analysis, shedding light on the intermolecular interactions and topological features influencing radiation shielding properties. The findings reveal distinct trends in MAC and LAC in the studied γ-rays energies, with KBa2(PO3)5 (0.03 < MAC < 5507 cm2/g, 0.11 < LAC < 1141 1/cm) emerging as a particularly efficient γ-ray attenuator. Comparison with SiO2 (0.02 < MAC < 5.81 cm2/g, 0.05 < LAC < 12.82 1/cm) underscores superiority against radiation of polyphosphate crystals. Moreover, the influence interatomic interactions on shielding effectiveness via Hirshfeld analysis are explored with O…O of 41%, and O…A (A = Pb, Ba) as 31.1% for Cs…O, 25.8% for P…O, 14.1% for K…O, 29.9% for Pb…O contribute mostly to the MAC and LAC values. The study introduces an innovative approach, combining Hirshfeld topological surfaces ∈ [328.1, 338.6] Å2, and volumes ∈ [307.3, 315.5] Å3, with void surface ∈ [368.1, 373.4] Å2, and volume ∈ [483.9, 496.3] Å3 analysis, aiming to optimize polyphosphate crystals for enhanced radiation shielding efficacy. The insights presented a possible application of these crystals, ranging from nonlinear optics to γ-radiation defenses.