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research article

Ab initio reconstruction of difference densities by charge flipping

Palatinus, Lukáš
•
Fleischer, Frank
•
Pattison, Phillip
Show more
2011
Acta Crystallographica Section A

The charge-flipping algorithm in its band-flipping variant is capable of ab initio reconstructions of scattering densities with positive and negative values. It is shown that the method can be applied to reconstructions of difference electron densities of superstructures, i.e. densities obtained as a difference between the true scattering density and the average density over two or more subcells of the true structure. The amplitudes of reflections lying on the reciprocal lattice of the subcell are not required for the procedure. A series of examples shows applications of the method to the solution of superstructures in periodic crystals or quasicrystals as well as the application to ab initio solution of modulation of an incommensurately modulated structure from satellite reflections only and solution of a structure from a crystal twinned by reticular pseudomerohedry. The method is especially suited for solving pseudosymmetry problems occurring frequently in superstructures.

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Type
research article
DOI
10.1107/S0108767310041437
Web of Science ID

WOS:000285520100002

Author(s)
Palatinus, Lukáš
Fleischer, Frank
Pattison, Phillip
Weber, Thomas
Steurer, Walter
Date Issued

2011

Publisher

International Union of Crystallography

Published in
Acta Crystallographica Section A
Volume

67

Issue

1

Start page

9

End page

20

Subjects

x-ray diffraction, structure solution

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCR  
Available on Infoscience
December 20, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/62366
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