Single crystals of Rb4C60: synthesis and structure determination.
Single crystals of Rb(4)C(60) were obtained at 973 K in a closed niobium ampule, and the structure was determined by X-ray diffraction (I4/mmm, Z = 2, a = b = 11.9783(17) A, c = 11.035(2) A, and V = 1583.3(4) A(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) A and d(5:6) = 1.453(5) A. 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.
Hoffmann
Stefan
S
Max-Planck-Institut für Chemische Physik fester Stoffe, 01187 Dresden, Germany.
Kasinathan
Deepa
D
Fässler
Thomas F
TF