Crystallographic computing system Jana2006: solution and refinement of twinned structures

0466882 - FZÚ 2017 RIV DE eng J - Článek v odborném periodiku
Petříček, Václav - Dušek, Michal - Plášil, Jakub
Crystallographic computing system Jana2006: solution and refinement of twinned structures.
Zeitschrift fur Kristallographie-Crystalline Materials. Roč. 231, č. 10 (2016), s. 583-599. ISSN 2194-4946. E-ISSN 2196-7105
Grant CEP: GA ČR GA15-12653S; GA ČR(CZ) GA14-03276S
Institucionální podpora: RVO:68378271
Klíčová slova: crystal structure analysis * Jana2006 * twinning
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 3.179, rok: 2016

Twinning is a phenomenon complicating structure analysis of single crystals of standard as well as modulated 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 and described. 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 mero hedry 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.
Trvalý link: http://hdl.handle.net/11104/0265125