The structure of alpha-Zn4Sb3: ordering of the phonon-glass thermoelectric material beta-Zn4Sb3

Johanna Nylén; Magnus Andersson; Sven Lidin; Ulrich Häussermann

doi:10.1021/ja044980p

The structure of alpha-Zn4Sb3: ordering of the phonon-glass thermoelectric material beta-Zn4Sb3

J Am Chem Soc. 2004 Dec 22;126(50):16306-7. doi: 10.1021/ja044980p.

Authors

Johanna Nylén¹, Magnus Andersson, Sven Lidin, Ulrich Häussermann

Affiliation

¹ Department of Inorganic Chemistry, Stockholm University, SE-10691 Stockholm, Sweden.

PMID: 15600316
DOI: 10.1021/ja044980p

Abstract

beta-Zn4Sb3 is an outstanding thermoelectric material mainly due to its extraordinarily low thermal conductivity, which is similar to that of glasses. Recently it was proposed that interstitial Zn atoms are responsible for this peculiar behavior. Here we report on the crystal and electronic stucture of the low-temperature polymorph alpha-Zn4Sb3. During the reversible phase transition the intricate disorder in beta-Zn4Sb3 disappears, and all Zn atoms localize completely. The electronic structure of alpha-Zn4Sb3 corresponds to that of a narrow-gap semiconductor.