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Title: Incoherent Bi off-centering in Bi₂Ti₂O₆O' and Bi₂Ru₂O₆O': Insulator versus metal

In the cubic, stoichiometric oxide compounds Bi₂Ti₂O₆O' (also written as Bi₂Ti₂O₇) and Bi₂Ru₂O₆O' (also written as Bi₂Ru₂O₇) Bi³⁺ ions on the pyrochlore A site display a propensity to off-center. Unlike Bi₂Ti₂O₆O', Bi₂Ru₂O₆O' is a metal, so it is of interest to ask whether conduction electrons and/or involvement of Bi 6s states at the Fermi energy influence Bi³⁺ displacements. The Bi³⁺ off-centering in Bi₂Ti₂O₆O' has previously been revealed to be incoherent from detailed reverse Monte Carlo analysis of total neutron scattering. Similar analysis of Bi₂Ru₂O₆O' reveals incoherent off-centering as well, but of smaller magnitude and with distinctly different orientational preference. Analysis of the distributions of metal to oxygen distances presented suggests that Bi in both compounds is entirely Bi³⁺. Disorder in Bi₂Ti₂O₆O' has the effect of stabilizing valence while simultaneously satisfying the steric constraint imposed by the presence of the lone pair of electrons. In Bi₂Ru₂O₆O', off-centering is not required to satisfy valence and seems to be driven by the lone pair. Decreased volume of the lone pair may be a result of partial screening by conduction electrons.
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Publication Date:
Publisher's Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 84; Journal Issue: 6; Related Information: CHORUS Timestamp: 2017-04-06 06:14:00; Journal ID: ISSN 1098-0121
American Physical Society
Country of Publication:
United States
OSTI Identifier: