Calculation of cation migration channels in crystals with sñheelite-type structures
Chem.
Met. Alloys 12 (2019)
61-70
https://doi.org/10.30970/cma12.0389
V.N.
SHEVCHUK,
I.V. KAYUN
A stereo-atomic
crystal structure analysis was applied to AWO4
(A = Ca, Pb) crystals. The program package TOPOS was used for the
calculations. 3D migration paths for the W ions in the AWO4 compounds at different temperatures were
visualized. Peculiarities of the migration paths and the conditions for
possible ionic conductivity in crystals with scheelite-type
structures were considered. The influence of the introduction of Eu3+
ions on the migration path of the W ions in CaWO4 was analyzed. The temperature dependencies of the lengths of particular elementary
channels and their evolution with variations of the unit-cell parameters of the
crystals were considered in connection with the conditions of the synthesis of
the compounds.
Framework of WO42--complexes
and three possible migration paths of the W ions in PbWO4 with scheelite-type structure.
Keywords
AWO4
(A = Ca, Pb) / CaWO4:Eu3+
/ TOPOS / Cation migration / Migration map / Scheelite