The Iron Substitution Ions in Pyrite Structure

The natural pyrite is studied using the method of nuclear gamma resonance (NGR), X-ray diffraction and the method of mineral structure’s microprobe analysis (EPMA). Pyrite is almost never of a stoichiometric structure and, therefore, has cationic and anionic vacant positions. An algorithm of calculating the density of cationic and anionic vacant positions in pyrite-type cubic crystal structures is designed. Analytical expressions for calculating densities of both vacant positions and impurity atoms in pyrite’s structure are given. The calculation is performed for ones of the natural pyrite with different S/Fe ratios. The densities of cationic and anionic vacancies, as well as of all kinds of impurity atoms have been calculated for pyrite.