Translation-permutation operator algebra for the description of crystal structures. II. Interstice lattice stacking faults

Nucleation and growth of basal-plane inversion boundaries in ZnO

“…In Sb 2 O 3 -doped ZnO, the ratio of Zn 2+ :Sb 5+ = 2:1, 14 whereas in the SnO 2 -doped ZnO, the ratio of Zn 2+ :Sn 4+ = 1:1, 15 satisfying the average oxidation state per IB interstitial site of III+ that fulfils a charge balance for head-to-head IBs in ZnO. 14,22 In a structural study of IBs in Sb 2 O 3 -doped ZnO, Rečnik et al 14 proved that the evaporation of antimony from an IB in a thin crystal foil under high vacuum causes its disintegration into a SF and a pyramidal inversion, suggesting that IB-forming dopants are necessary to stabilise the IB structure.…”

“…Tomlins et al 19 reported that Zn diffusion is controlled by a Zn-vacancy (V Zn ) mechanism, and the recent scanning tunnelling microscopy (STM) study by Dulub and co-workers 21 showed that the evaporation of Zn atoms from the (0 0 0 1)-Zn surfaces produces triangular clusters of Znvacancies, which are more stable than isolated Zn-vacancies. 22 The easiest paths for the diffusion of Zn-vacancies and vacancy clusters are the close-packed (0 0 0 1)-Zn planes, while Zn 2+ ions were predicted to move more rapidly by jumping through a series of empty octahedral sites lined along the close-packed Zn-layers. At elevated temperatures, the mobility and evaporation of Zn atoms near the surface of ZnO crystals becomes significant and the near-surface concentration of Zn-vacancies is increased.…”

Structure and Chemistry of Basal‐Plane Inversion Boundaries in Antimony Oxide‐Doped Zinc Oxide

“…They also suggested that, because of the change in the coordination number, the boundary layer may experience an average charge (per octahedral interstice) higher than that of the normal (tetrahedral) cation interstices. 23 To maintain the local charge balance, the average charge per octahedral site in the IB must be 3ϩ, according to Pauling's electroneutrality principle. 24 From our HRTEM results and quantitative EDS measurements of the IB composition, antimony is uniformly distributed within the IB plane, forming a honeycomb-like pattern with a threefold in-plane symmetry and a composition of SbZn 2 .…”