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End date: 2019 × Start date: 2016 × DDC: 540 × Type: article × WGL Institute: IHP ×

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    Modeling the shape of ions in pyrite-type crystals
    (Basel : MDPI, 2014) Birkholz, Mario
    The geometrical shape of ions in crystals and the concept of ionic radii are re-considered. The re-investigation is motivated by the fact that a spherical modelling is justified for p valence shell ions on cubic lattice sites only. For the majority of point groups, however, the ionic radius must be assumed to be an anisotropic quantity. An appropriate modelling of p valence ions then has to be performed by ellipsoids. The approach is tested for pyrite-structured dichalcogenides MX2, with chalcogen ions X = O, S, Se and Te. The latter are found to exhibit the shape of ellipsoids being compressed along the <111> symmetry axes, with two radii r