Reverse Monte Carlo neutron scattering study of the 'ordered-ice' oxide pyrochlore Pb2Ru2O6.5

Daniel P. Shoemaker, Anna Llobet, Makoto Tachibana, Ram Seshadri

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We employ high-resolution total neutron scattering in conjunction with reverse Monte Carlo simulations to examine, in a detailed and unbiased manner, the crystal structure of the vacancy-ordered oxide pyrochlore Pb 2Ru2O6O0.5 in light of its structural analogy with proton ordering in the structures of ice. We find that the vacancy and the O ion are completely ordered, and that the average structure in the space group describes the vacancy ordering precisely. We complement these results with an examination of the Pb2 + lone pair network using density functional electronic structure calculations, and a comparison of the low-temperature lattice-only heat capacity of Pb2Ru2O6O0.5 with that of other related pyrochlores.

Original languageEnglish (US)
Article number315404
JournalJournal of Physics Condensed Matter
Issue number31
StatePublished - Aug 10 2011
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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