NMR AND COMPUTATIONAL STUDIES OF Ba8Ga16Sn30 CLATHRATES Conference Paper uri icon

abstract

  • AbstractWe have synthesized type-VIII and type-I Ba8Ga16Sn30 clathrates by using different annealing treatments, confirmed with XRD and electron microprobe measurements. NMR lineshape measurements identified a broad resonance corresponding to first-order-shifted satellites. Simulations for the type I structure based on first principles calculations provided an excellent fit to the data, with the best agreement provided by the calculated lowest-energy configuration, having no Ga-Ga bonds. These results allow us to address local configurations within the random type-I alloy, as well as atomic displacements and bond-length distributions, which we compare to experiment.

published proceedings

  • THERMOELECTRIC MATERIALS 2010 - GROWTH, PROPERTIES, NOVEL CHARACTERIZATION METHODS AND APPLICATIONS

author list (cited authors)

  • Rodriguez, S. Y., Zheng, X., & Ross, J.

citation count

  • 3

complete list of authors

  • Rodriguez, Sergio Y||Zheng, Xiang||Ross, Joseph H Jr

publication date

  • December 2010