Structures and solid solution mechanisms of pyrochlore phases in the systems Bi2O3–ZnO–(Nb, Ta)2O5

The crystal structures of two pyrochlore phases have been determined by Rietveld refinement of combined X-ray and neutron powder diffraction data. These are stoichiometric, Bi1.5 ZnTa1.5O7 and non-stoichiometric Bi1.56Zn0.92Nb1.44O6.86. In both structures, Zn is distributed over A- and B-sites; Bi and Zn are displaced off-centre, to different 96g A-site positions; of the three sets of oxygen positions, O(1) are full, O(2) contain vacancies and O(3) contain a small number of oxygen, again in both cases. Comparisons between these structures, those of related Sb analogues and literature reports are made.

Research highlights▶ Combined XRD and ND Rietveld structural refinement of pyrochlores. ▶ Structures and solid solution mechanisms of Bi-pyrochlores. ▶ Bi and Zn displaced off-centre to different 96g A-site positions. ▶ Summary of composition-structure-property of Bi-pyrochlores.