A detailed analysis of correlations between structural features and cation conductivity is performed for KAlO(2) 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 KAlO(2) 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.

Vladimir I. Voronin

Georgi Sh. Shekhtman

Vladislav A. Blatov

Acta Crystallographica Section B Structural Science

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in a broad sense. Understanding the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often key to grasping physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B serves as a forum for the publication of such contributions. The journal welcomes scientific developments based on both experimental studies and theoretical approaches, including crystal-structure prediction, structure-property relations, and the utilization of databases of crystal structures.

《Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials》期刊发表与化合物和材料的结构科学相关的科学文章。原子排列的知识，包括其时间变化及对温度和压力的依赖，通常是理解物理和化学现象的关键，并且对新材料和超分子器件的设计至关重要。《Acta Crystallographica B》是发表此类贡献的论坛。期刊接受基于实验研究的科学发展以及基于理论方法的研究，包括晶体结构预测、结构-性质关系和晶体结构数据库的使用。

The natural tiling approach to cation conductivity in KAlO₂ polymorphs

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The natural tiling approach to cation conductivity in KAlO2 polymorphs

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The natural tiling approach to cation conductivity in KAlO₂ polymorphs