日本結晶学会誌
Online ISSN : 1884-5576
Print ISSN : 0369-4585
ISSN-L : 0369-4585
マキシマムエントロピー法による高性能熱電変換材料β-Zn4Sb3の構造
西堀 英治G. Jeffrey SnyderBo Brummerstedt Iversen
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2005 年 47 巻 3 号 p. 204-210

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The precise crystal structure of Zn4Sb3, which is one of the most efficient thermoelectric materials, has been determined by combination of Maximum Entropy Method and Rietveld analysis using synchrotron-radiation powder diffraction at SPring-8. The identification of Sb3- ions and Sb24- dimers reveals that Zn4Sb3 is a valence semiconductor with the ideal stoichiometry Zn13Sb10. The structure contains significantly disordered with zinc atoms distributed over multiple positions. The crystal structure of Zn4Sb3 in present study allows a general explanation of the thermal conductivity which explains the remarkable thermoelectric figure of merit.

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