An X-ray diffraction study of anharmonic thermal vibrations in the ionic conductor,barium chloride fluoride (BaClF)

Integrated intensities of X-ray reflections from a barium chloride fluoride single crystal were measured at 24, 180, 289, 402, 467 and 610°C. The intensities were used for the determination of the anharmonic potential parameters up to the third order. Harmonic potential parameters for each ion were obtained from the temperature dependence of thermal parameters, and anharmonic potential parameters were determined by the least-squares procedures, utilizing the temperature factor formalism based on the cumulant expansion. As a result, it has been found that the Ba²⁺ and Cl^? ions show an anharmonicity, while no significant anharmonic effect was detected for the F^? ion. From the potential calculated around the Cl^? and F^? ions, it was found that both Cl^? and F^? ions diffuse more easily within the (001) plane than along the c axis.