Alkali-metal stoichiometry and structure of K4C60 and Rb4C60

Abstract
Alkali-metal fulleride samples Kx C60 and Rbx C60 with stoichiometries close to x=4 were examined with x-ray powder-diffraction measurements at room temperature. We have shown through Rietveld refinements that A4 C60 is a line phase with charge per lattice site that is closer to integer than in any other fulleride. The C60 molecules are disordered between two possible orientations within the body-centered-tetragonal lattice with the three orthogonal twofold rotation axes aligned with the unit-cell translation vectors in space group I4/mmm. The x-ray diffraction results exclude any quadrupole distortion of the fullerene molecule beyond about 0.04 Å. These results suggest that K4 C60 and Rb4 C60 may be Mott insulators.

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