The oxygen positional parameter in pyrochlores and its dependence on disorder

Licia Minervini, Robin W. Grimes*, Yasunori Tabira, Ray L. Withers, Kurt E. Sickafus

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    83 Citations (Scopus)


    Atomistic simulation calculations based on energy minimization techniques have been used to predict the O positional parameter of a wide range of A2B2O7pyrochlore oxides. Cations studied range from Lu3+to La3+on the A site and Ti4+to Pb4+on the B site. In all cases the model included a specific predicted degree of disorder without which it was not possible to reproduce experimental values accurately. However, the extent of disorder invoked was dependent on the specific A and B cations involved, with Gd2Ti2O7exhibiting the lowest and Gd2Pb2O7the highest degree of disorder.

    Original languageEnglish
    Pages (from-to)123-135
    Number of pages13
    JournalPhilosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
    Issue number1
    Publication statusPublished - Jan 2002


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