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Guest displacement in silicon clathrates

Tournus, F. and Masenelli, B. and Melinon, P. and Connétable, Damien and Blase, Xavier and Flank, A.M. and Lagarde, P. and Cros, C. and Pouchard, M. Guest displacement in silicon clathrates. (2004) PHYSICAL REVIEW B, vol. 69 (n°3). ISSN 1550-235x

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Official URL: http://link.aps.org/doi/10.1103/PhysRevB.69.035208


We study both theoretically and experimentally the structure of the doped silicon clathrate II NaxSi34. We find that contrary to published works, the sodium atoms do not retain the T-d symmetry inside the Si-28 cages and move about 1 A away from the center of the cage. This displacement, in conjunction with that of a sodium atom in an adjacent Si-28 cage, leads to a ``dimerization'' of sodium atoms. As a consequence, Rietveld refinements of x-ray diffraction spectra and transport, vibrational, and electronic properties must be revisited.

Item Type:Article
Additional Information:Thanks to The American Physical Society. The definitive version is available at http://link.aps.org/doi/10.1103/PhysRevB.69.035208
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Commissariat à l'Energie Atomique et aux énergies alternatives - CEA
French research institutions > Centre National de la Recherche Scientifique - CNRS
Other partners > Université de Bordeaux 1 (FRANCE)
Other partners > Université Claude Bernard-Lyon I - UCBL (FRANCE)
Other partners > Ministère de la Jeunesse, de l'Education Nationale et de la Recherche - MENRT (FRANCE)
Other partners > Université Paris-Sud 11 (FRANCE)
Laboratory name:
Deposited By: Damien CONNETABLE
Deposited On:23 Mar 2012 13:04

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