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000834096 1001_ $$0P:(DE-HGF)0$$aGiarola, Marco$$b0
000834096 245__ $$aStructure and Vibrational Dynamics of NASICON-Type LiTi2(PO4)3
000834096 260__ $$aWashington, DC$$bSoc.$$c2017
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000834096 520__ $$aSmall single crystals of NASICON-type LiTi2(PO4)3 of high quality were grown by means of long-term annealing of polycrystalline specimens synthesized using conventional solid state reaction. A thorough study of their structural properties and vibrational dynamics was carried out by means of an integrated experimental and theoretical approach. A single-crystal X-ray diffraction analysis at room temperature allowed us to determine the precise crystal structure and the anisotropic displacement parameters of all atoms. In addition, all the 25 independent components of the polarizability tensor, expected on the basis of the group theory for the LiTi2(PO4)3 crystal, were observed using polarized Raman spectroscopy in backscattering geometry on a microcrystal, properly oriented by a micromanipulator. Thus, all the expected Raman modes have been unambiguously identified by determining both their wavenumber and symmetry throughout an accurate analysis of the spectral profiles observed in the different polarization configurations. Finally, these experimental findings were fully corroborated by the results of first-principles calculations performed to determine Raman and infrared vibrational modes.
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000834096 7001_ $$0P:(DE-HGF)0$$aSanson, Andrea$$b1$$eCorresponding author
000834096 7001_ $$0P:(DE-Juel1)129667$$aTietz, Frank$$b2$$eCorresponding author
000834096 7001_ $$0P:(DE-Juel1)151260$$aPristat, Sylke$$b3
000834096 7001_ $$0P:(DE-Juel1)156509$$aDashjav, Enkhtsetseg$$b4
000834096 7001_ $$0P:(DE-HGF)0$$aRettenwander, Daniel$$b5
000834096 7001_ $$0P:(DE-HGF)0$$aRedhammer, G?nther J.$$b6
000834096 7001_ $$0P:(DE-HGF)0$$aMariotto, Gino$$b7$$eCorresponding author
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