Defect structure of yttria-stabilized hafnia nanoparticles

Kløve, M.N.; Bertelsen, A.D.; Jørgensen, M.R.V.; Iversen, B.B.

doi:10.1107/S2052252526003829

Figure 4
(a) The crystal structure of Hf₃Y₄O₁₂ overlaid with a unit cell (black) corresponding to the c-HfO₂ unit cell. (b)–(d) Comparison of the cation coordination in (b) the ordered fluorite structure with (c) sixfold (3a) and (d) sevenfold (18f) coordinated sites in Hf₃Y₄O₁₂. (e) The PDF of YSH48 annealed at 900 °C overlaid with calculated PDFs of c-HfO₂ (green) and Hf₃Y₄O₁₂ (orange), with adjusted unit-cell parameters to comply with the experimental PDF, but assuming atomic positions from Zr₃Y₄O₁₂ reported by Scott (1977