IUCr journals

Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamond

Acta Cryst. (2010). A66, 458-469 (doi.org/10.1107/S0108767310014236)

[Multipole model]

Accurate structure factors have been extracted from synchrotron powder diffraction data measured on crystalline diamond. A multipole-model division of overlapping reflection intensities is introduced to limit the spherical-atom bias of conventional Rietveld refinement models. The structure factors are subsequently used for multipole electron-density modelling and a detailed comparison is made with results from ab initio theory. The high quality of the data facilitates a demonstration of the correlation between electron density and thermal parameters even for light atoms.

H. Svendsen, J. Overgaard, R. Busselez, B. Arnaud, P. Rabiller, A. Kurita, E. Nishibori, M. Sakata, M. Takata and B. B. Iversen