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Figure 2 - Mechanism of magnesium transport in spinel chalcogenides

Figure 2: (a) Illustration of the transition from an undistorted octahedron cage with a O h octahedral symmetry to a trigonally distorted cage with a D 3h octahedral symmetry and the associated further crystal field splitting of the d-states. (b) Dependence of the ratio k 64 on the anion parameter u characterizing the trigonal distortion for S-spinels. The black dots denote the results for the original spinel structures with the Mg ion in a tetrahedral site and the octahedral vacancy being empty, and the black line corresponds to the analytical expression Eq. 5. The blue diamonds are determined for the relaxed spinels with the octahedral site occupied by a Mg anion. The blue line is a linear regression of these results.
(a) Illustration of the transition from an undistorted octahedron cage with a O h octahedral symmetry to a trigonally distorted cage with a D 3h octahedral symmetry and the associated further crystal field splitting of the d-states. (b) Dependence of the ratio k 64 on the anion parameter u characterizing the trigonal distortion for S-spinels. The black dots denote the results for the original spinel structures with the Mg ion in a tetrahedral site and the octahedral vacancy being empty, and the black line corresponds to the analytical expression Eq. 5. The blue diamonds are determined for the relaxed spinels with the octahedral site occupied by a Mg anion. The blue line is a linear regression of these results.
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