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Advances in powder pattern indexing: N-TREOR09
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
2009 (English)In: Journal of applied crystallography, ISSN 0021-8898, E-ISSN 1600-5767, Vol. 42, 768-775 p.Article in journal (Refereed) Published
Abstract [en]

Powder pattern indexing can still be a challenge, despite the great recent advances in theoretical approaches, computer speed and experimental devices. More plausible unit cells, belonging to different crystal systems, are frequently found by the indexing programs, and recognition of the correct one may not be trivial. The task is, however, of extreme importance: in case of failure a lot of effort and computing time may be wasted. The classical figures of merit for estimating the unit-cell reliability {i.e.M20 [de Wolff (1968). J. Appl. Cryst.1, 108–113] and FN [Smith & Snyder (1979). J. Appl. Cryst.12, 60–65]} sometimes fail. For this reason, a new figure of merit has been introduced in N-TREOR09, the updated version of the indexing package N-TREOR [Altomare, Giacovazzo, Guagliardi, Moliterni, Rizzi & Werner (2000). J. Appl. Cryst. 33, 1180–1186], combining the information supplied by M20 with additional parameters such as the number of unindexed lines, the degree of overlap in the pattern (the so-called number of statistically independent observations), the symmetry deriving from the automatic evaluation of the extinction group, and the agreement between the calculated and observed profiles. The use of the new parameters requires a dramatic modification of the procedures used worldwide: in the approach presented here, extinction symbol and unit-cell determination are simultaneously estimated. N-TREOR09 benefits also from an improved indexing procedure in the triclinic system and has been integrated into EXPO2009, the updated version of EXPO2004 [Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni & Rizzi (2004). J. Appl. Cryst. 37, 1025–1028]. The application of the new procedure to a large set of test structures is described.

Place, publisher, year, edition, pages
2009. Vol. 42, 768-775 p.
Keyword [en]
powder pattern indexing, extinction groups, figures of merit, N-TREOR09
National Category
Physical Chemistry
Research subject
Materials Chemistry
URN: urn:nbn:se:su:diva-34806DOI: 10.1107/S0021889809025503ISI: 000269882600003OAI: diva2:286713
Antal övriga författare 5st. Available from: 2010-01-15 Created: 2010-01-12 Last updated: 2011-06-20Bibliographically approved

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Eriksson, LarsWerner, Per-Erik
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