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Self-Intercalation and Vacancy-Ordering in 6R-CuxTa1+yS2 (x ≈ 0.23, y ≈ 0, 0.06)

Title data

Ali, Sk Imran ; Mondal, Swastik ; Prathapa, Siriyara Jagannatha ; van Smaalen, Sander ; Zörb, Steffen ; Harbrecht, Bernd:
Self-Intercalation and Vacancy-Ordering in 6R-CuxTa1+yS2 (x ≈ 0.23, y ≈ 0, 0.06).
In: Zeitschrift für anorganische und allgemeine Chemie. Vol. 638 (2012) Issue 15 . - pp. 2625-2631.
ISSN 1521-3749
DOI: https://doi.org/10.1002/zaac.201200314

Official URL: Volltext

Project information

Project financing: Deutsche Forschungsgemeinschaft

Abstract in another language

The eightfold 2a0×2b0×2c0 superstructures of 6R-CuxTa1+yS2 are reported for crystal A with x = 0.237 and y = 0, and crystal B with x = 0.23 and y = 0.06. Compelling evidence is presented for the self-intercalation of tantalum onto octahedral sites, based on the diffraction data and crystal chemical arguments. The eightfold superstructure is formed by partial vacancy ordering within planes of intercalated atoms, while the stacking of TaS2 layers remains that of the 6R polytype. Temperature-dependent X-ray diffraction experiments show that the superstructure exists between T = 14 K and at least 370 K. Intercalated atoms enter the compound at octahedral and tetrahedral sites in alternating Van der Waals gaps. Intercalation is inhomogeneous, with average occupancies varying between 0.11 for octahedral sites within one Van der Waals gap and 0.23 for the tetrahedral sites within another Van der Waals gap. It is proposed that partial vacancy ordering is governed by the principle of maximum separation between intercalated atoms.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Chalcogenides; Intercalations; Superstructure; Transition metals; X-ray diffraction
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography > Chair Crystallography - Univ.-Prof. Dr. Sander van Smaalen
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 29 Jul 2015 09:07
Last Modified: 29 Jul 2015 09:07
URI: https://eref.uni-bayreuth.de/id/eprint/17237