Lattice Vibrations to Identify the Li/Na Ratio in LixNa2−xTi6O13 (x = 0…2)

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dc.identifier.uri Volgmann, Kai Schulz, Alexander Welsch, Anna-Maria Bredow, Thomas Nakhal, Suliman Lerch, Martin Heitjans, Paul 2017-11-10T18:14:23Z 2017-11-10T18:14:23Z 2015
dc.identifier.citation Volgmann, K.; Schulz, A.; Welsch, A.-M.; Bredow, T.; Nakhal, S. et al.: Lattice Vibrations to Identify the Li/Na Ratio in LixNa2−xTi6O13 (x = 0…2). In: Zeitschrift für Physikalische Chemie 229 (2015), Nr. 9, S. 1351-1362. DOI:
dc.description.abstract LixNa2−xTi6O13has received attention as 3d-metal oxide based anode material for possible battery application. Generally, titanium oxides represent excellent Li hosts due to their zero-strain behavior, cycling stability and high operating voltage. New developments choose Na as charge carrier, but less effort is put in the investigation of mixed cation conductors. Owing to the synthesis route of LixNa2−xTi6O13(0 ≤ x ≤ 2) the coordination of Na and Li in the channels is different which had been investigated by means of X-ray and neutron diffraction. Up to now, no Raman spectroscopy has been applied. This oxide is highly Raman-active, thus the local structure can also be analyzed in terms of vibrational spectroscopy. Micro-Raman spectroscopy carried out at room temperature with different cation contents (x = 0, 0.33, 1, 2) shows the continuous change from Na to Li by a superposition of the modes for Na2Ti6O13 and Li2Ti6O13. The only exceptions are two distinct modes. They appear either for Li (118 cm–1) or Na (135 cm–1). The results confirm the high-temperature phase stability of Na2Ti6O13 as well as the anisotropic thermal expansion of the unit cell seen by in situ X-ray powder diffraction under two different gas atmospheres. Combining these results, we suppose that the anisotropic thermal expansion of the lattice parameters is affected by the normal vectors of the corresponding bond vibrations in Na2Ti6O13 and Li2Ti6O13. Crystalline-orbital calculations of the Raman shifts of LixNa2−xTi6O13were carried out for the cation contents x = 0, 1, 2 and Raman modes were assigned to specific bond vibrations supported by theory. Besides, this gives additionally information about the Li/Na ratio in a new and simple way. © 2015 Walter de Gruyter. eng
dc.language.iso eng
dc.publisher Berlin : Walter de Gruyter
dc.relation.ispartofseries Zeitschrift für Physikalische Chemie 229 (2015), Nr. 9
dc.rights Es gilt deutsches Urheberrecht. Das Dokument darf zum eigenen Gebrauch kostenfrei genutzt, aber nicht im Internet bereitgestellt oder an Außenstehende weitergegeben werden.
dc.subject In situ X-ray Diffraction eng
dc.subject Li2Ti6O13 eng
dc.subject Mixed Cation Conductor eng
dc.subject Na2Ti6O13 eng
dc.subject Raman Spectroscopy eng
dc.subject X-ray Diffraction Analysis eng
dc.subject.ddc 540 | Chemie ger
dc.subject.ddc 530 | Physik ger
dc.title Lattice Vibrations to Identify the Li/Na Ratio in LixNa2−xTi6O13 (x = 0…2)
dc.type article
dc.type Text
dc.relation.issn 09429352
dc.bibliographicCitation.issue 9
dc.bibliographicCitation.volume 229
dc.bibliographicCitation.firstPage 1351
dc.bibliographicCitation.lastPage 1362
dc.description.version publishedVersion
tib.accessRights frei zug�nglich

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