Synchrotron X-ray structure refinement of Zn4Sb3

G. J. Snyder*, P. W. Stephens, S. M. Haile

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Scopus citations


The structure of the thermoelectric Zn4Sb3 is refined using synchrotron X-ray powder diffraction data collected at wavelengths both near to and relatively far from the Zn adsorption edge. In agreement with earlier studies, the compound crystallized in a trigonal structure, space group R3̄c with a = 12.2406(3)Å, c = 12.4361(3)Å at room temperature, and there are three primary sites in the asymmetric unit. Each site contains only one atomic species, in contrast to many previous studies. The primary Zn (36f) site is slightly less than fully occupied, whereas the two Sb sites (18e and 12c) are fully occupied. In addition, several Zn interstitial sites (36f) with low occupancies (>5%) are also present. The results are in agreement with the model proposed by Snyder [1], as opposed to that originally proposed by Mayer [2] and more recently by Mozharivskyj [3]. The refined site occupancies yield an overall stoichiometry which is consistent with that measured experimentally. The presence of interstitial Zn can be understood in terms of charge balance requirements and is likely responsible for the exceptionally low thermal conductivity of this material.

Original languageEnglish (US)
Title of host publicationProceedings - ICT'05
Subtitle of host publication24th International Conference on Thermoelectrics
Number of pages4
StatePublished - 2005
EventICT'05: 24th International Conference on Thermoelectrics - Clemson, SC, United States
Duration: Jun 19 2005Jun 23 2005

Publication series

NameInternational Conference on Thermoelectrics, ICT, Proceedings


OtherICT'05: 24th International Conference on Thermoelectrics
Country/TerritoryUnited States
CityClemson, SC


  • Crystal structure
  • Rietveld refinement
  • Structural disorder
  • Zinc antimonide
  • Zintl phase
  • ZnSb

ASJC Scopus subject areas

  • Engineering(all)


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