Local structure of interstitial Zn in β-Zn4Sb3

E. S. Toberer, K. A. Sasaki, C. R I Chisholm, S. M. Haile, W. A. Goddard, G. J. Snyder

Research output: Contribution to journalArticlepeer-review

33 Scopus citations


The low thermal conductivity of the thermoelectric material β-Zn 4Sb3 has been linked to disorder arising from multiple interstitial Zn sites. Here we investigate the energetics and local distortions associated with these interstitial sites via DFT calculations. Our results show the β-Zn4Sb3 structure is able to distort into many inequivalent geometries of similar energies, suggesting a topology rich with transport pathways through energetically accessible metastable states. The occurrence of such a shallow energy landscape may explain the recently discovered liquid-like diffusivity of Zn in β-Zn4Sb3 - comparable to that found in superionic conductors.

Original languageEnglish (US)
Pages (from-to)253-255
Number of pages3
JournalPhysica Status Solidi - Rapid Research Letters
Issue number6
StatePublished - Dec 1 2007

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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