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<p>Using Density Functional Theory (DFT) and Hirshfeld Surface charge analysis, this study examines the structural, vibrational, and electronic distributions of three noncentrosymmetric crystals: CdTeMoO<sub>6</sub>, ZnTeMoO<sub>6</sub>, and MgTeMoO<sub>6</sub>. Structural determination reveals that CdTeMoO<sub>6</sub>crystallizes in a tetragonal (P-421&#xa0;m) structure, while ZnTeMoO<sub>6</sub> and MgTeMoO<sub>6</sub>adopt orthorhombic (P21212) lattices, with computed lattice parameters slightly larger than the experimental values obtained from diffraction measurements. MgTeMoO<sub>6</sub> has the highest structural stability, the strongest Mo=O bonding (956.70&#xa0;cm<sup>−1</sup> in Raman), and the smallest Hirshfeld volume, along with the highest void network. Hirshfeld analysis shows that CdTeMoO<sub>6</sub> exhibits maximum structural flexibility, whereas ZnTeMoO<sub>6</sub> preserves an intermediate structural density–adaptation balance. The electron localization function (ELF) analysis shows that the MgTeMoO<sub>6</sub> crystal has the most localized charge density, which corresponds with its very high rigidity, while CdTeMoO<sub>6</sub>, displays more delocalized charge density, making it more conducive for ionic transport purposes.</p>

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DFT and hirshfeld surface analysis of the structural, vibrational, and electronic properties of noncentrosymmetric quaternary molybdenum oxides RTeMoO6 (R = Cd, Zn, Mg)

  • 期刊论文

  • 发表日期：

    2025年7月11日

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  • Saleem I. Qashou,
  • Z. Y. Khattari

摘要

Using Density Functional Theory (DFT) and Hirshfeld Surface charge analysis, this study examines the structural, vibrational, and electronic distributions of three noncentrosymmetric crystals: CdTeMoO6, ZnTeMoO6, and MgTeMoO6. Structural determination reveals that CdTeMoO6crystallizes in a tetragonal (P-421 m) structure, while ZnTeMoO6 and MgTeMoO6adopt orthorhombic (P21212) lattices, with computed lattice parameters slightly larger than the experimental values obtained from diffraction measurements. MgTeMoO6 has the highest structural stability, the strongest Mo=O bonding (956.70 cm−1 in Raman), and the smallest Hirshfeld volume, along with the highest void network. Hirshfeld analysis shows that CdTeMoO6 exhibits maximum structural flexibility, whereas ZnTeMoO6 preserves an intermediate structural density–adaptation balance. The electron localization function (ELF) analysis shows that the MgTeMoO6 crystal has the most localized charge density, which corresponds with its very high rigidity, while CdTeMoO6, displays more delocalized charge density, making it more conducive for ionic transport purposes.