Crystal structure of two [Ba(H2O)3](ClO 4)2 phases and H2O ligands reorientational motions studied by X-ray single crystal, inelastic and quasielastic incoherent neutron scattering and proton magnetic resonance
Hetmańczyk L.1,3, Hetmańczyk J.1,3, Mikuli E.1, Migdał-Mikuli A.1, Nitek W.1, Hołderna-Natkaniec K.2, Natkaniec I.2,3,3
- 1Jagiellonian University, Faculty of Chemistry, Ingardena 3, 30-060 Kraków, Poland
- 2A. Mickiewicz University, Faculty of Physics, Umultowska 85, Poznań 61-614, Poland
- 3Frank Laboratory of Neutron Physics, JINR, Dubna 141980, Russian Federation
Journal of Physics and Chemistry of Solids, 74 (12), pp.1775-1782, 2013
DOI:: 10.1016/j.jpcs.2013.07.007
Abstract:
XRSCD and NPD measurements indicated that the crystal space group (P6 3/m) is the same for high and low temperature phases. IINS spectra calculated by the DFT method are in a good agreement with the experimental data. The QENS peaks, registered at 225 and 175 K, (above and below the phase transition at TCh=211.3 K, respectively) do not show any broadening, what implies that the corresponding reorientational correlation times for 180 jumps of H2O ligands are longer than 10-11 s. The 1H NMR line absorption results indicate that above TCh, the ratio of the area under the narrow contribution of the line to the whole line is close to 1:3, what suggests that upon heating of the sample, activation of a much faster than 10-8 s rotational (of diffusive nature) motion of the only one of the three H2O ligands per one [Ba(H2O)3](ClO 4)2 formula unit occurs. © 2013 Elsevier Ltd.
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