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Perovskite-related Ca(Nb,Ti)O 3.33

Title data

Guevarra, Jonathan ; van Smaalen, Sander ; Daniels, Peter ; Rotiroti, Nicola ; Lichtenberg, Frank:
Perovskite-related Ca(Nb,Ti)O 3.33.
In: Zeitschrift für Kristallographie : Crystalline Materials. Vol. 220 (2005) Issue 1 . - pp. 19-24.
ISSN 2196-7105
DOI: https://doi.org/10.1524/zkri.220.1.19.58885

Abstract in another language

Crystals of nominal composition Ca(Nb0.8Ti0.2)O-3.4, an n = 5 member of the homologous series A(n)B(n)O(3n+2), have been synthesized by floating-zone melting. The material was found to be multiphase consisting also of the n = 6 type. A good single crystal of this n = 6 type was found and the crystal structure at room temperature was determined by X-ray diffraction using synchrotron radiation. Structure refinements indicate a composition of Ca(Nb0.76Ti0.24)O-3.33. The crystal structure is monoclinic P2(1) and consists of slabs of comer-sharing (Nb,Ti)O-6 octahedra interrupted by layers of oxygen atoms. Ca atoms within the slabs are 12-fold coordinated whereas those at the borders show irregular coordination geometries. The octahedral distortion is greatest near the borders of the slabs and least near the middle of the slabs. Ti4+ preferentially occupy octahedral sites in the middle of slabs. The non-stoichiometry in the refined composition and the insulating character of the material may be explained in terms of extra oxygen, vacancies on the cation sites, or by localization of the electrons in the 4d orbitals of Nb at the borders of slabs.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
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
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 16 Mar 2016 10:56
Last Modified: 17 Mar 2016 07:37
URI: https://eref.uni-bayreuth.de/id/eprint/31853