Discussion on the structural anisotropy of würtzite-type compounds

• Anharmonic atomic vibrations explain würtzite cell distortion.
• Cell distortion, tetrahedral sites flattening and cation decentering are interdependent.
• The interdependence law is solved from a new model of reticular energy minimization.

The würtzite-type ionic compounds exhibit flattened tetrahedral sites with a decentering of the central atom. The tetrahedral distortion and the relationship between the atom parameter (z) and the c/a ratio were explained on the basis of cell volume optimization respecting the bond valence model, and the role of anharmonic atomic vibrations was emphasized.

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