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• W1965980123 abstract "In terms of the Voronoi–Dirichlet partition of the crystal space, definitions are given for such concepts as `void', `channel' and `migration path' for inorganic structures with three-dimensional networks of chemical bonds. A number of criteria are proposed for selecting significant voids and migration channels for alkali cations Li + –Cs + based on the average characteristics of the Voronoi–Dirichlet polyhedra for alkali metals in oxygen-containing compounds. A general algorithm to analyze the voids in crystal structures has been developed and implemented in the computer package TOPOS . This approach was used to predict the positions of Li + and Na + cations and to analyze their possible migration paths in the solid superionic materials Li 3 M 2 P 3 O 12 ( M = Sc, Fe; LIPHOS) and Na 1 + x Zr 2 Si x P 3 − x O 12 (NASICON), whose framework structures consist of connected M octahedra and T tetrahedra. Using this approach we determine the most probable places for charge carriers (coordinates of alkali cations) and the dimensionality of their conducting sublattice with high accuracy. The theoretically calculated coordinates of the alkali cations in MT frameworks are found to correlate to within 0.33 Å with experimental data for various phases of NASICON and LIPHOS. The proposed method of computer analysis is universal and suitable for investigating fast-ion conductors with other conducting components." @default.
• W1965980123 created "2016-06-24" @default.
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• W1965980123 date "2006-11-14" @default.
• W1965980123 modified "2023-10-11" @default.
• W1965980123 title "Analysis of migration paths in fast-ion conductors with Voronoi–Dirichlet partition" @default.
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• W1965980123 doi "https://doi.org/10.1107/s0108768106039425" @default.
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