Abstract
Three-dimensional difference pair distribution functions (3D-ΔPDFs) from X-ray and neutron diffraction experiments are reported for yttria-stabilized zirconia (Zr(0.82)Y(0.18)O(1.91)). A quantitative analysis of the signatures in the three-dimensional difference pair distribution functions is used to establish that oxygen ions neighbouring a vacancy shift by 0.525 (5) Å along ⟨1, 0, 0⟩ towards the vacancy while metal ions neighbouring a vacancy shift by 0.465 (2) Å along ⟨1, 1, 1⟩ away from the vacancy. The neutron 3D-ΔPDF shows a tendency for vacancies to cluster along ⟨½, ½, ½⟩, which results in sixfold coordinated metal ions.