Advances in powder diffraction pattern indexing:N-TREOR09

Abstract

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] andFN[Smith & Snyder (1979).J. Appl. Cryst.12, 60–65]} sometimes fail. For this reason, a new figure of merit has been introduced inN-TREOR09, the updated version of the indexing packageN-TREOR[Altomare, Giacovazzo, Guagliardi, Moliterni, Rizzi & Werner (2000).J. Appl. Cryst.33, 1180–1186], combining the information supplied byM20with 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-TREOR09benefits also from an improved indexing procedure in the triclinic system and has been integrated intoEXPO2009, the updated version ofEXPO2004[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.