Acta Crystallographica Section B

Structural Science

Volume 68, Part 4 (August 2012)

research papers

Acta Cryst. (2012). B68, 356-363 [ doi:10.1107/S0108768112027462 ]

The natural tiling approach to cation conductivity in KAlO₂ polymorphs

V. I. Voronin, G. S. Shekhtman and V. A. Blatov

Abstract: A detailed analysis of correlations between structural features and cation conductivity is performed for KAlO₂ polymorphs in a wide temperature range of 300-1023 K. To explore the migration maps of K⁺ cations we have used neutron diffraction data for low- and high-temperature KAlO₂ polymorphs and applied for the first time a novel algorithm based on the natural tiling concept and implemented it into the program package TOPOS. Five independent elementary channels for the K⁺ cation migration have been revealed whose cross-sections were found to be essentially different in the low-temperature form, indicating a high anisotropy of the cation conductivity. During the transition to the cubic high-temperature phase all five channels become equivalent with sharply increased cross-sections that account for the jump-like increase of the cation conductivity and gives rise to its three-dimensional character.

Keywords: solid electrolytes; neutron diffraction; K⁺ cation migration map; program package TOPOS.


	Rietveld powder data file (CIF format) (98.1 kbytes) [ doi:10.1107/S0108768112027462/kd5061KAlO2_300sup2.rtv ] Contains datablock KAlO2_300

	Rietveld powder data file (CIF format) (92.2 kbytes) [ doi:10.1107/S0108768112027462/kd5061KAlO2_400sup3.rtv ] Contains datablock KAlO2_400

	Rietveld powder data file (CIF format) (92.2 kbytes) [ doi:10.1107/S0108768112027462/kd5061KAlO2_500sup4.rtv ] Contains datablock KAlO2_500

	Rietveld powder data file (CIF format) (92.2 kbytes) [ doi:10.1107/S0108768112027462/kd5061KAlO2_600sup5.rtv ] Contains datablock KAlO2_600

	Rietveld powder data file (CIF format) (92.2 kbytes) [ doi:10.1107/S0108768112027462/kd5061KAlO2_700sup6.rtv ] Contains datablock KAlO2_700

	Rietveld powder data file (CIF format) (98.2 kbytes) [ doi:10.1107/S0108768112027462/kd5061KAlO2_773sup7.rtv ] Contains datablock KAlO2_773

	Rietveld powder data file (CIF format) (96.0 kbytes) [ doi:10.1107/S0108768112027462/kd5061KAlO2_833sup8.rtv ] Contains datablock KAlO2_833

	Rietveld powder data file (CIF format) (96.0 kbytes) [ doi:10.1107/S0108768112027462/kd5061KAlO2_923sup9.rtv ] Contains datablock KAlO2_923

	Rietveld powder data file (CIF format) (102.3 kbytes) [ doi:10.1107/S0108768112027462/kd5061KAlO2_1023sup10.rtv ] Contains datablock KAlO2_1023

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