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Crystal structure of Ca5Nb5O17

Title data

Guevarra, Jonathan ; van Smaalen, Sander ; Rotiroti, Nicola ; Paulmann, Carsten ; Lichtenberg, Frank:
Crystal structure of Ca5Nb5O17.
In: Journal of Solid State Chemistry. Vol. 178 (2005) Issue 9 . - 2934 - 2941.
ISSN 0022-4596
DOI: https://doi.org/10.1016/j.jssc.2005.07.007

Official URL: Volltext

Abstract in another language

The crystal structure of Ca 5 Nb 5 O 17 , an n = 5 member of the homologous series A n B n O 3 n + 2 , at room temperature has been determined by single-crystal X-ray diffraction using synchrotron radiation with a {CCD} area detector. The structure is monoclinic with spacegroup P 2 1 / c (b unique) and lattice parameters a = 7.7494 ( 3 ) Å, b = 5.4928 ( 1 ) Å, c = 32.241 ( 1 ) Å, and β = 96.809 ( 4 ) ∘ . It consists of perovskite-like slabs of corner-sharing NbO 6 octahedra separated by an interslab region, where the octahedra on opposite sides of the gap do not share oxygen atoms resulting in an extra layer of oxygen atoms with respect to the ideal perovskite structure. The slabs are five octahedra wide. Ca atoms within the slabs occupy 12-fold coordinated sites whereas those at the borders show irregular coordination environments. The distortion of the octahedra increases from the center to the borders of the slabs. The computed valences for the Nb ions are very close to 5 at the borders while smaller values were obtained for sites in the middle of the slabs which suggests that the electrical conduction takes place predominantly in the middle of the slabs.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Bond valence sum
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: 16 Mar 2016 09:04
Last Modified: 16 Mar 2016 09:04
URI: https://eref.uni-bayreuth.de/id/eprint/31837