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

  • MRS Proceedings

author list (cited authors)

  • Rodriguez, S. Y., Zheng, X., Saribaev, L., & Ross, J. H

publication date

  • January 1, 2010 11:11 AM