International
Tables for
Crystallography
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.4, p. 276

Section 3.4.4.1.1. ITO (Visser, 1969[link])

A. Altomare,a* C. Cuocci,a A. Moliternia and R. Rizzia

aInstitute of Crystallography – CNR, Via Amendola 122/o, Bari, I-70126, Italy
Correspondence e-mail:  angela.altomare@ic.cnr.it

3.4.4.1.1. ITO (Visser, 1969[link])

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This program is based on the zone-indexing strategy and uses the Runge–Ito–de Wolff–Visser method of decomposition of the reciprocal space into zones, as described in Section 3.4.3.1.1[link].

The following steps are executed by the program:

  • (1) The potential zones are found always using the 20 lowest Bragg angle peaks. The program does not work with fewer peaks.

  • (2) All possible combinations of the six best zones (including the combination of each zone with itself) are found by searching for trial zones that share a row of common points. For every pair of such zones, the angle between them is found, thus giving a trial reciprocal lattice.

  • (3) The reduction of the resulting unit cells is carried out using the Delaunay–Ito method (Pecharsky & Zavalij, 2009[link]).

  • (4) The program tries to index the first 20 lines and repeats this check after least-squares refinement of the unit-cell parameters.

  • (5) The figures of merit are calculated to assess the quality of each trial unit cell and the four best lattices are provided.

ITO is very efficient at indexing patterns with low symmetry and is only weakly sensitive to impurity peaks, if they occur at high angles. The most frequent causes of failure are inaccuracy or incompleteness of the input data.

References

Pecharsky, V. K. & Zavalij, P. Y. (2009). Determination and refinement of the unit cell. In Fundamentals of Powder Diffraction and Structural Characterization of Materials, 2nd ed., pp. 407–495. New York: Springer.Google Scholar
Visser, J. W. (1969). A fully automatic program for finding the unit cell from powder data. J. Appl. Cryst. 2, 89–95.Google Scholar








































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