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We employ high-resolution total neutron scattering in conjunction withreverse Monte Carlo simulations to examine, in a detailed and unbiased manner,the crystal structure of the vacancy-ordered oxide pyrochlore Pb2Ru2O6.5 inlight 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 theaverage structure in the F43m space group describes the vacancy orderingprecisely. We complement these results with an examination of the Pb2+ lonepair network using density functional electronic structure calculations, and acomparison of the low-temperature lattice-only heat capacity of Pb2Ru2O6.5 withthat of other related pyrochlores.

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