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Quantitative description of the tilt of distorted octahedra in \it ABX\sb 3 structures

Title data

Tamazyan, Rafael ; van Smaalen, Sander:
Quantitative description of the tilt of distorted octahedra in \it ABX\sb 3 structures.
In: Acta Crystallographica Section B. Vol. 63 (2007) Issue 2 . - pp. 190-200.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S010876810605244X

Abstract in another language

A description of the tilt of octahedra in \it ABX\sb 3 perovskite-related structures is proposed that can be used to extract the unique values for the tilt parameters ǎrphi, θ and δ of \it ABX\sb 3 structures with regular and distorted octahedra up to the point symmetry \bar 1, from atomic coordinates and lattice parameters. The geometry of the \it BX\sb 6 octahedron is described by three \it B—-\it X bond lengths (\it r\sb 1, \it r\sb 2, \it r\sb 3) and three \it X—-\it B—-\it X bond angles (ψ\sb 12, ψ\sb 13 and ψ\sb 23) or alternatively by a local strain tensor together with an average \it B—-\it X bond length. Connections between the proposed method and Glazer's tilt system are discussed. The method is used to analyze structural transformations of \it I2/\it c, \it Pbnm and \it Immm structures. The proposed description allows the analysis of group—subgroup relations for the \it ABX\sb 3 structures with distorted octahedra, in terms of octahedral deformations and tilting. The method might also be of interest in the study of the phase transitions in the family of \it ABX\sb 3 structures.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: tilting; distorted octahedra; perovskites
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 07:59
Last Modified: 26 Feb 2016 07:59
URI: https://eref.uni-bayreuth.de/id/eprint/31183