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Inorganic Chemistry, Vol.49, No.6, 2577-2579, 2010
Single Crystals of Rb4C60: Synthesis and Structure Determination
Single crystals of Rb4C60 were obtained at 973 K in a closed niobium ampule, and the structure was determined by X-ray diffraction (l4/mmm, Z=2, a = b = 11.9783(17) angstrom, c = 11.035(2) angstrom, and V = 1583.3(4) angstrom(3)). The refinement was successful without any bond distance restraint and resulted in average C-C bond lengths of d(6:6) = 1.383(5) angstrom and d(5:6) = 1.453(5) angstrom. C-60(4-) is rotationally disordered and has the shape of a distorted truncated icosahedron (D-2h) Using the new structural data, density functional theory calculations obtain a metallic ground state.