On the evaluation of Bragg intensities in the low-temperature phase of C60

The temperature dependence of Bragg intensities in C-60 is discussed for the simple cubic Pa (3) over bar phase occurring below 260 K. It is shown that, generally, the intensities of Bragg reflections may be surprisingly strongly affected even by seemingly minor variations of certain parameters. Among these the most important are the respective molecular orientational angles of the so-called pentagon and hexagon orientations, the fractions of molecules adopting these orientations and the lattice parameter. Correct determination of the Debye-Waller factor is found to be unusually difficult because of this behaviour. Numerical calculations are used to provide explicit examples and lead to the conclusion that the evaluation of Bragg intensities in this system requires considerable care.