An efficient algorithm for incommensurate structure refinement
- 1 February 1987
- journal article
- Published by International Union of Crystallography (IUCr) in Journal of Applied Crystallography
- Vol. 20 (1) , 57-59
- https://doi.org/10.1107/s0021889887087120
Abstract
A least-squares algorithm to refine incommensurate structures in the framework of (3 + 1)-dimensional crystallographic symmetry is described in some detail. It is applicable to the cases of occupational and/or harmonic displacive modulation. Compact analytical expressions for the structure factor and its partial derivatives well suited for structure refinement by the least-squares method have been obtained. The efficiency of the algorithm is discussed.Keywords
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