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Synchrotron X-ray structure refinement of Zn_4Sb_3

Snyder, G. J. and Stephens, P. W. and Haile, S. M. (2005) Synchrotron X-ray structure refinement of Zn_4Sb_3. In: 2005 24th International Conference on Thermoelectrics (ICT). IEEE , Piscataway, NJ, pp. 315-318. ISBN 0-7803-9551-4.

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The structure of the thermoelectric Zn_4Sb_3 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 R3c 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.

Item Type:Book Section
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URLURL TypeDescription
Snyder, G. J.0000-0003-1414-8682
Haile, S. M.0000-0002-5293-6252
Additional Information:© 2005 IEEE. Date of Current Version: 24 October 2005. This work was funded by the NSF through Caltech’s Center for the Science and Engineering of Materials (MRSEC program). NSLS beamline X3 was partially supported by the Department of Energy under grant no. DE-FG02-86ER 45231. The National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-86ER45231
Department of Energy (DOE)DE-AC02-98CH10886
Subject Keywords:Zinc antimonide, Zn4Sb3, crystal structure, structural disorder, Rietveld refinement, Zintl phase
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INSPEC Accession Number8734021
Record Number:CaltechAUTHORS:20110902-142431359
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Official Citation:Snyder, G.J.; Stephens, P.W.; Haile, S.M.; , "Synchrotron X-ray structure refinement of Zn4Sb3," Thermoelectrics, 2005. ICT 2005. 24th International Conference on , vol., no., pp. 327-330, 19-23 June 2005 doi: 10.1109/ICT.2005.1519950
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:25217
Deposited By: Ruth Sustaita
Deposited On:06 Sep 2011 14:39
Last Modified:03 Oct 2019 03:04

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