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ZrO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids.
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).
Zirconium dioxide (ZrO. 2), sometimes known as zirconia (not to be confused with zircon), is a white crystalline oxide of zirconium. Its most naturally occurring form, with a monoclinic crystalline structure, is the mineral baddeleyite.
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.
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.
One-dimensional (1D) zirconium dioxide nanofibers (ZrO2 NFs), as an important inorganic material, have attracted significant attention because of their unique structural characteristics, outstanding chemical/thermal stability, and excellent optical/electronic properties.
ZrO2 is a versatile material with diverse applications, including structural ceramics, sensors, and catalysts. The properties of ZrO2 are largely determined by its crystal structure, which is...
