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

On the ambient conditions crystal structure of AgSbTe2

Materials Science 2025-06-17 v1

Authors: Baihong Sun , Sergei Grazhdannikov , Muhamed Dawod , Lunhua He , Jiazheng Hao , Thomas Meier , Yansun Yao , Yaron Amouyal , Elissaios Stavrou

View on arXiv ↗ PDF ↗

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.

Keywords

AgSbTe2 crystal structure Raman spectroscopy NMR first-principles calculations rhombohedral phase X-ray diffraction neutron diffraction

Cite

@article{arxiv.2506.13526,
  title  = {On the ambient conditions crystal structure of AgSbTe2},
  author = {Baihong Sun and Sergei Grazhdannikov and Muhamed Dawod and Lunhua He and Jiazheng Hao and Thomas Meier and Yansun Yao and Yaron Amouyal and Elissaios Stavrou},
  journal= {arXiv preprint arXiv:2506.13526},
  year   = {2025}
}

On the ambient conditions crystal structure of AgSbTe2

Abstract

Keywords

Cite

Related papers