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Issue 3, 2016
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A pseudo-tetragonal tungsten bronze superstructure: a combined solution of the crystal structure of K6.4(Nb,Ta)36.3O94 with advanced transmission electron microscopy and neutron diffraction

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Abstract

The crystal structure of the K6.4Nb28.2Ta8.1O94 pseudo-tetragonal tungsten bronze-type oxide was determined using a combination of X-ray powder diffraction, neutron diffraction and transmission electron microscopy techniques, including electron diffraction, high angle annular dark field scanning transmission electron microscopy (HAADF-STEM), annular bright field STEM (ABF-STEM) and energy-dispersive X-ray compositional mapping (STEM-EDX). The compound crystallizes in the space group Pbam with unit cell parameters a = 37.468(9) Å, b = 12.493(3) Å, c = 3.95333(15) Å. The structure consists of corner sharing (Nb,Ta)O6 octahedra forming trigonal, tetragonal and pentagonal tunnels. All tetragonal tunnels are occupied by K+ ions, while 1/3 of the pentagonal tunnels are preferentially occupied by Nb5+/Ta5+ and 2/3 are occupied by K+ in a regular pattern. A fractional substitution of K+ in the pentagonal tunnels by Nb5+/Ta5+ is suggested by the analysis of the HAADF-STEM images. In contrast to similar structures, such as K2Nb8O21, also parts of the trigonal tunnels are fractionally occupied by K+ cations.

Graphical abstract: A pseudo-tetragonal tungsten bronze superstructure: a combined solution of the crystal structure of K6.4(Nb,Ta)36.3O94 with advanced transmission electron microscopy and neutron diffraction

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Publication details

The article was received on 07 Sep 2015, accepted on 20 Nov 2015 and first published on 23 Nov 2015


Article type: Paper
DOI: 10.1039/C5DT03479E
Author version available: Download Author version (PDF)
Citation: Dalton Trans., 2016,45, 973-979
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    A pseudo-tetragonal tungsten bronze superstructure: a combined solution of the crystal structure of K6.4(Nb,Ta)36.3O94 with advanced transmission electron microscopy and neutron diffraction

    R. Paria Sena, A. A. Babaryk, S. Khainakov, S. Garcia-Granda, N. S. Slobodyanik, G. Van Tendeloo, A. M. Abakumov and J. Hadermann, Dalton Trans., 2016, 45, 973
    DOI: 10.1039/C5DT03479E

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