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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2004

Guest displacement in silicon clathrates

Résumé

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 Td symmetry inside the Si28 cages and move about 1 Å away from the center of the cage. This displacement, in conjunction with that of a sodium atom in an adjacent Si28 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.

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Matériaux
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Dates et versions

hal-00140539 , version 1 (09-02-2022)

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Florent Tournus, Bruno Masenelli, Patrice Mélinon, Damien Connétable, Xavier Blase, et al.. Guest displacement in silicon clathrates. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2004, 69 (3), 035208 (6 p.). ⟨10.1103/PhysRevB.69.035208⟩. ⟨hal-00140539⟩
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