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arXiv · 2506.13526

On the ambient conditions crystal structure of AgSbTe2

Baihong Sun·Sergei Grazhdannikov·Muhamed Dawod·Lunhua He·Jiazheng Hao·Thomas Meier·Yansun Yao·Yaron Amouyal·Elissaios Stavrou
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Abstract

We present a combined X-ray and neutron diffraction, Raman spectroscopy, and 121Sb NMR studies of AgSbTe2, supported by first-principles calculations aiming to elucidate its crystal structure. While diffraction methods cannot unambiguously resolve the structure, Raman and NMR data, together with electric field gradient calculations, strongly support the rhombohedral R-3m phase. Moreover, the agreement between experimental and calculated Raman spectra further corroborates this result, resolving the 60-year sold debate about the exact crystal structure of the AgSbTe2 compound.

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Baihong Sun, Sergei Grazhdannikov, Muhamed Dawod, Lunhua He, Jiazheng Hao, Thomas Meier, Yansun Yao, Yaron Amouyal, Elissaios Stavrou. 2025-06-16. On the ambient conditions crystal structure of AgSbTe2. https://arxiv.org/abs/2506.13526

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