Study
of structure and optical properties of magnesium ammonium
phosphate hexahydrate crystal known as struvite is presented. Experimentally
determined infrared (IR) and ultraviolet–visible (UV–vis) spectra are compared with
the theoretical predictions of density functional methods. Examination
of the interatomic bond lengths, Mulliken atomic charges, and binding
energies of water in the magnesium hexahydrate cation, together with
the analysis of the hydrogen bond pattern have allowed us to explain
a special feature of the IR spectrum of struvite, a blueshift of the
band corresponding to the O–H stretching mode. This mode has
been assigned to a “dangling” hydroxyl group in one
of the water molecules in magnesium hexahydrate. Using experimentally
obtained UV–vis spectrum and performing Tauc plots analysis,
optical bandgap of struvite has been narrowed to a range from 5.92
to 6.06 eV.