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Figure 1
Experimental and calculated PDFs for 4 nm ZrO2 nanocrystals with the tetragonal (P42/nmc) model for the ranges (a) 1.5–50 Å, (b) 1.5–5 Å and (c) 5–50 Å. (d) Comparison of the simulated PDFs for different ZrO2 polymorphs with the experimental data. The space groups of the polymorphs used are indicated. (e) Short-range fit obtained for 4 nm ZrO2 after relaxing the atomic positions of Zr by constraining the symmetry. (f) The unit cell of Pmn21 before and after optimizing the Zr atom position.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 3| June 2025|
https://doi.org/10.1107/S1600576725001761
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