Abstract
Intermediate compound in a technologically affordable production of scandium oxide – anhydrous complex scandium-ammonium sulfate NH4Sc(SO4)2 – has been prepared using a hydrothermal route. The resultant samples were characterized by X-ray powder diffraction, infrared and optical spectroscopy, scanning electron microscopy, thermal and elemental analysis. The first ever decoding of the crystal structure of NH4Sc(SO4)2 unveils two polytypic modifications – 3R and 1T′. Both polytypes are the wide band-gap semiconductors. They possess a similar thermal stability, while irreversible 1T′→3R phase transition can be achieved using a mechanical action. In addition, relative thermodynamic stability and electronic properties of a large set of NH4Sc(SO4)2 polymorphs were studied by means of DFT calculations. The study confirms the stability of 3R and metastability of 1T′ polytypes as well as suggests a minor content of substitutional hydronium within the ammonium sublattice.
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