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NMR and Computational Studies of Ba8Ga16Sn30 Clathrates

Published online by Cambridge University Press:  01 February 2011

Sergio Yanuen Rodriguez ,
Xiang Zheng ,
Laziz Saribaev  and
Joseph H Ross Jr
Sergio Yanuen Rodriguez
Affiliation:
[email protected]@yahoo.com, Texas A&M University, Department of Physics, 77843, Texas, United States
Xiang Zheng
Affiliation:
[email protected], Texas A&M University, Department of Physics, 77843, Texas, United States
Laziz Saribaev
Affiliation:
[email protected], Texas A&M University, Department of Physics, 77843, Texas, United States
Joseph H Ross Jr
Affiliation:
[email protected], Texas A&M University, Department of Physics, 77843, Texas, United States
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Abstract

We 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.

Keywords

clathratesthermoelectricsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1267: Symposium DD – Thermoelectric Materials 2010-Growth, Properties, Novel Characterization Methods and Applications , 2010 , 1267-DD04-07
Copyright
Copyright © Materials Research Society 2010

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