Abstract
We study both theoretically and experimentally the structure of the doped silicon clathrate II We find that contrary to published works, the sodium atoms do not retain the symmetry inside the 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 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.
- Received 8 April 2003
DOI:https://doi.org/10.1103/PhysRevB.69.035208
©2004 American Physical Society