Novel A15 phase in barium-doped fullerite

A new stable compound Ba3C60 is reported in the Ba-C60 phase diagram. Rietveld refinement of x-ray powder diffraction data shows that this compound has the A15 structure with a lattice constant of 11.34. The Pm3̄n space group implies a perfect alternating orientational order for the C60 molecules, not previously observed in doped fullerite structures. The relative stability of the A15 phase over the fully intercalated fcc structure can be explained by a simple model involving the Madelung energy differences, orientation dependence of the C60-cation interaction energy, and distortion-induced relaxational energy gains