Second anion coordination for wurtzite and sphalerite chalcogenide derivatives as a tool for the description of anion sub-lattice

A new approach to describe anion sub-lattice for chalcogenide compounds is proposed. The approach is developed on the base of wurtzite and sphalerite structures and includes consideration of the second coordination sphere of anion atoms. A variety of discussed examples show that the second coordination surrounding may be formed both by single anion atoms and by atom pairs or more complex configurations. Considering some chalcogenide compounds, the efficiency of such approach is demonstrated for the search of some similarities between the compounds and for optimization of corresponding quantum chemical calculations.