Automatic indexing of area-detector data of periodic and aperiodic crystals

Title data

Pilz, Katrin ; Estermann, Michael ; van Smaalen, Sander:
Automatic indexing of area-detector data of periodic and aperiodic crystals.
In: Journal of Applied Crystallography. Vol. 35 (2002) Issue 2 . - pp. 253-260.
ISSN 1600-5767
DOI: https://doi.org/10.1107/S0021889802001838

Official URL:

Abstract in another language

An autoindexing procedure is described that produces the indexing of diffraction data of aperiodic crystals. The procedure has been designed for indexing the data obtained with an area detector, but it can also be applied to data obtained with a single-point detector. The essential step in the indexing process is the ability to discriminate between reflections that fit to a reciprocal lattice, the satellite reflections and possible reflections that do not belong to this indexing. To achieve this goal, the refinement of the orientation matrix and the diffractometer parameters is made an intrinsic part of the process of indexing. The proposed autoindexing procedure has been implemented in a computer program called \it BAYINDEX. Successful application to data sets of three different one-dimensionally modulated structures, one two-dimensionally modulated structure and a periodic crystal is presented. Very good agreement between experimental and theoretical reflection positions is found. The indexing produced by BAYINDEX can serve as the basis for integration routines.

Further data

Item Type:	Article in a journal
Refereed:	Yes
Keywords:	autoindexing; area-detector data; periodic crystals; aperiodic crystals; computer programs
Institutions of the University:	Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography > Chair Crystallography - Univ.-Prof. Dr. Sander van Smaalen Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT:	Yes
DDC Subjects:	500 Science > 530 Physics
Date Deposited:	21 Mar 2016 10:45
Last Modified:	21 Mar 2016 10:45
URI:	https://eref.uni-bayreuth.de/id/eprint/31928