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Structures of incommensurate and commensurate composite crystals NaₓCuO₂ (x = 1.58, 1.6, 1.62)

Title data

van Smaalen, Sander ; Dinnebier, Robert E. ; Sofin, Mikhail ; Jansen, Martin:
Structures of incommensurate and commensurate composite crystals NaₓCuO₂ (x = 1.58, 1.6, 1.62).
In: Acta Crystallographica Section B. Vol. 63 (2007) Issue 1 . - pp. 17-25.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768106039462

Official URL: Volltext

Abstract in another language

NaₓCuO₂ (x ≃ 1.6) has been synthesized for different compositions x, resulting in both commensurate and incommensurate composite crystals. The crystal structures are reported for two incommensurate compounds (x = 1.58 and 1.62) determined by Rietveld refinements against X-ray powder diffraction data. The incommensurate compounds and commensurate Na₈Cu₅O10 (x = 1.6) are found to possess similar structures, with valence fluctuations of Cu²⁺/Cu³⁺ as the origin of the modulations of the CuO₂ subsystems; the displacive modulations of Na being defined by the closest Na—-O contacts between the subsystems. A comparison of the structure models obtained from single-crystal X-ray diffraction, synchrotron-radiation X-ray powder diffraction and X-ray powder diffraction with CuKα₁ radiation indicates that single-crystal X-ray diffraction is by far the most accurate method, while powder diffraction with radiation from an X-ray tube provides the least accurate structure model.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: incommensurate composite crystal; powder diffraction; Rietveld refinement
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: 26 Feb 2016 07:52
Last Modified: 26 Feb 2016 07:52
URI: https://eref.uni-bayreuth.de/id/eprint/31188