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  1. 15 Απρ 2017 · The structural, mechanical and thermodynamic properties of ZrO 2 polymorphs (namely, monoclinic (P 2 1/c), tetragonal (P 4 2/nmc), cubic (F m 3 ¯ m), and orthorhombic (Pbca and Pnma)) are investigated systematically by employing DFT functionals (LDA, PBE and PW91).

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  4. 27 Σεπ 2023 · Our analysis of the electronic properties showed that during the m–t phase transformation of ZrO2, the Fermi level first shifts by 0.125 eV toward higher energies, and then decreases by 0.08 eV in the t–c cross-section.

  5. ZrO2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.09 Å) and four longer (2.44 Å) Zr–O bond lengths.

  6. next-gen.materialsproject.org › materials › mp-1565Materials Project

    ZrO₂ is Fluorite structured and crystallizes in the cubic Fm̅3m space group. Zr⁴⁺ is bonded in a body-centered cubic geometry to eight equivalent O²⁻ atoms. All Zr-O bond lengths are 2.20 Å. O²⁻ is bonded to four equivalent Zr⁴⁺ atoms to form a mixture of edge and corner-sharing OZr₄ tetrahedra.

  7. 12 Δεκ 2000 · Effects of rare earth, transition and post transition metal ions on structural and optical properties and photocatalytic activities of zirconia (ZrO2) nanoparticles synthesized via the facile precipitation process.

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