Application of symmetry operation measures in structural inorganic chemistry.

This paper presents an application of the recently proposed symmetry operation measures to the determination of the effective symmetry point group of coordination polyhedra in inorganic solids. Several structure types based on octahedra are found to present distinct distortion patterns each, not strictly attached to the crystallographic site symmetry. These include the (NH4)2[CuCl4], CdI2 (brucite), FeS2 (pyrite), TiO2 (rutile), CaCl2, GdFeO3, PbTiO3,LiNbO3, BiI3, CrCl3, Al2O3, and NiWO4 structures. It is shown that a similar analysis can be applied to the Bailar and tetragonal Jahn-Teller distortions of molecular transition metal complexes, as well as to solids based on tetrahedra, such as the ZnCl2, FeS, BeCl2, SiS2, and KFeS2 structure types.