The space- group determination process by powder diffraction data is not straightforward. The low accuracy of the reflection intensities may invalidate the calculation of the probability associated to each extinction group that is compatible with the crystal system determined in the indexation step. Here the combination of the z statistics with two new algorithms is reported: the first checks the quality of each 2 theta interval in order to omit doubtful z estimates from the calculations; the second creates a list of reflections with peaks that weakly overlap with any other peak, in order to check if any of them violates the extinction rules of the extinction symbol. The new approach has been applied to a large set of test structures and proved to be much more efficient than the procedure based only on the z statistics.
Advances in space-group determination from powder diffraction data
Altomare A;Camalli M;Cuocci C;Giacovazzo C;Rizzi R
2007
Abstract
The space- group determination process by powder diffraction data is not straightforward. The low accuracy of the reflection intensities may invalidate the calculation of the probability associated to each extinction group that is compatible with the crystal system determined in the indexation step. Here the combination of the z statistics with two new algorithms is reported: the first checks the quality of each 2 theta interval in order to omit doubtful z estimates from the calculations; the second creates a list of reflections with peaks that weakly overlap with any other peak, in order to check if any of them violates the extinction rules of the extinction symbol. The new approach has been applied to a large set of test structures and proved to be much more efficient than the procedure based only on the z statistics.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
