High Pressure Phase Transition of Coffinite, USiO4
High Pressure Phase Transition of Coffinite, USiO4
Bauer, J. D.; Labs, S.; Weiss, S.; Bayarjargal, L.; Morgenroth, W.; Milman, V.; Perlov, A.; Curtius, H.; Bosbach, D.; Zänker, H.; Winkler, B.
Synchrotron powder diffraction patterns and Raman spectra of synthetic coffinite, USiO4, were collected for pressures up to 35 GPa and are complemented with DFT+Ubased calculations. USiO4 undergoes a first order phase transition from zircon-type (space group I41/amd) to scheelite-type structure (space group I41/a) at 15GPa and ambient temperature. Contrary to earlier reports, the data indicate that this transition is completely reversible upon pressure release. Bulk moduli were obtained from the p−V data for the zircon-type and scheelite-type USiO4 phase. For zircon-type USiO4 the value for B = 186(5)GPa, while for the scheelite-type phase B = 204(9)GPa, where the latter is significantly lower than a value proposed earlier (B = 274(16) GPa1). Lattice dynamical calculations point towards a Γ-point soft mode triggering the pressure-induced phase transition.
Keywords: Coffinite; Raman spectroscopy; phase transformation; scheelite structure; high pressure
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Journal of Physical Chemistry C 118(2014)43, 25141-25149
DOI: 10.1021/jp506368q
Cited 15 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-20752