ISSN:
1600-5767
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Geosciences
,
Physics
Notes:
Decomposition programs of powder patterns play a basic role for crystal structure solution from powder data. Indeed, they provide the structure-factor amplitudes to which direct or Patterson methods can be applied. The decomposition process is not always satisfactory: large errors in the estimates frequently frustrate any attempt to solve crystal structures. This paper describes a probabilistic method that, integrated with the Le Bail algorithm, is able to improve amplitude estimates. The method uses triplet-invariant distribution functions, from which marginal distributions estimating structure-factor moduli were derived.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0021889896010382
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