2005 年 47 巻 3 号 p. 204-210
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.