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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

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2196-7105
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Volume 231, Issue 10 (Oct 2016)

Issues

Crystallographic computing system Jana2006: solution and refinement of twinned structures

Václav Petříček
  • Corresponding author
  • Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic
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/ Michal Dušek
  • Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic
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  • De Gruyter OnlineGoogle Scholar
/ Jakub Plášil
  • Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2016-10-06 | DOI: https://doi.org/10.1515/zkri-2016-1956

Abstract

Twinning is a phenomenon complicating structure analysis of single crystals of standard as well as modulated structures. Jana2006 as a software for advanced structure analysis contains tools for recognition and refinement of twins including most complicated cases of modulated and magnetic structures. In order to efficiently use the tools of Jana2006 related to twinning, we explain the basic terminology and the underlying theory, especially the symmetry of the diffraction patterns affected by twinning. We present typical diffraction patterns of twins and show how twinning can be recognized or detected by various tools and described with twinning matrices. Data processing of twins and ways of how they can be imported to Jana2006 are also discussed. Two examples demonstrate the solution of typical twins: twinning by metric merohedry and twinning by reticular merohedry, followed by the third example demonstrating twinning in a commensurately modulated structure. The relationship between the dimensionality of the structure and twinning is discussed, too.

Keywords: crystal structure analysis; Jana2006; twinning

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About the article

Received: 2016-05-04

Accepted: 2016-08-25

Published Online: 2016-10-06

Published in Print: 2016-10-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2016-1956.

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