On the ambient conditions crystal structure of AgSbTe2

We present a combined x-ray and neutron diffraction, Raman spectroscopy, and 121Sb nuclear magnetic resonance (NMR) experimental study of AgSbTe2, supported by first-principles calculations aiming to elucidate its crystal structure. While diffraction methods cannot unambiguously identify the structure, Raman and NMR data, together with electric field gradient calculations, strongly support a rhombohedral R3¯m phase. Moreover, the agreement between experimental and calculated Raman spectra further corroborates this result, resolving the 60-year old debate about the exact crystal structure of the AgSbTe2 compound.