Рубрики:
LATTICE-DYNAMICS
OXYFLUORIDES
(NH4)(3)TIOF5
SPECTRA
ELPASOLITE
Кл.слова (ненормированные):
structural phase transition -- Rb2KTiOF5 -- Raman spectroscopy -- hysteresis -- hydrostatic pressure
LATTICE-DYNAMICS
OXYFLUORIDES
(NH4)(3)TIOF5
SPECTRA
ELPASOLITE
Кл.слова (ненормированные):
structural phase transition -- Rb2KTiOF5 -- Raman spectroscopy -- hysteresis -- hydrostatic pressure
Аннотация: Raman spectra of Rb2KTiOF5 crystal were obtained and analyzed in the temperature range from 77 to 297 K and under hydrostatic pressure up to 4.2 GPa (at T = 295 K). The experimental results were compared with quantum-chemical simulation of TiOF5 pseudo-octahedron. To interpret effects of lattice ordering, phonon spectra of several ordered phases of Rb2KTiOF5 were calculated within ab initio generalized Gordon–Kim model, and ordering of TiOF5 molecular groups were simulated within Monte Carlo approach. The spectra exhibited orientation disordering in the cubic phase under ambient conditions. Cooling below the phase transition temperature (215 K) leads to partial ordering of the structure. The isotropic perovskite-like phase was found to undergo first-order transition into a low-symmetry anisotropic phase at about 1 GPa. Further compression up to 4.1 GPa did not show any effects associated with phase transitions. Copyright © 2011 John Wiley & Sons, Ltd.
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Держатели документа:
[Krylov, A. S.
Vtyurin, A. N.
Krylova, S. N.
Sofronova, S. N.
Voronov, V. N.
Babushkin, S. V.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Goryainov, S. V.] Inst Mineral & Petrogaphy, Novosibirsk 630090, Russia
[Laptash, N. M.
Emelina, T. B.] Russian Acad Sci, Inst Chem, Vladivostok 690022, Russia
Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Goryainov, S. V.; Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylova, S. N.; Крылова, Светлана Николаевна; Sofronova, S. N.; Софронова, Светлана Николаевна; Laptash, N. M.; Emelina, T. B.; Voronov, V. N.; Воронов, Владимир Николаевич; Babushkin, S. V.