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Guest displacement in silicon clathrates

Tournus, Florent and Masenelli, Bruno and Mélinon, Patrice and Connétable, Damien and Blase, Xavier and Flank, Anne-Marie and Lagarde, Pierre and Cros, Christian and Pouchard, Michel Guest displacement in silicon clathrates. (2004) PHYSICAL REVIEW B, 69 (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 (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
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 On:23 Mar 2012 13:04

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