Rattling Behavior in a Simple Perovskite NaWO3

Published

May 1, 2019

Author(s)

Yuya Ikeuchi, Hiroshi Takatsu, Cedric Tassel, Craig Brown, Taito Murakami, Yuki Matsumoto, Yoshihiko Okamoto, Hiroshi Kageyama

Abstract

A high-pressure reaction has allowed the preparation of stoichiometric tungsten bronze NaWO₃ (Im-3). Specific heat (C_;/T³ vs T) exhibits a round peak at 30 K, indicating anharmonic phonon modes associated with low-energy rattling vibrations. Structural analysis revealed that the presence of distinct crystallographic Nal (2a) and Na2 (6b)sites accompanied by three in-phase WO₆ octahedral (a⁺a⁺a⁺) rotations generates an open space of 0.496 angstrom}, which is as large as those of well-known clathrates and filled skutterudites. The observed rattling in NaWO₃ is distinct from a 1:3 ordered quadruple perovskite AA'₃B₄O₁₂ (A, A': transition metals) where the A (2a) site with lower multiplicity is the rattler. The present study offers a general guide to induce rattling phenomena in pristine perovskite compounds. The high-pressure strategy also yielded Li_xWO₃ of the LiNbO₃-type structure, offering a possibility to tune d-electron count with Li-content (0.5less than or equal to}xless than or equal to}1).

Citation

Inorganic Chemistry

Volume

58

Issue

10

Pub Type

Journals

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Keywords

High-pressure Chemistry, Perovskite phases, Rattling, Tungsten bronze, neutron diffraction

Citation

Ikeuchi, Y. , Takatsu, H. , Tassel, C. , Brown, C. , Murakami, T. , Matsumoto, Y. , Okamoto, Y. and Kageyama, H. (2019), Rattling Behavior in a Simple Perovskite NaWO₃, Inorganic Chemistry, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=925749 (Accessed October 28, 2025)