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Full powder pattern decomposition and direct phasing in EXPO2004: A statistical study

Published online by Cambridge University Press:  01 March 2012

Angela Altomare ,
Corrado Cuocci ,
Iván da Silva ,
Carmelo Giacovazzo ,
Anna Grazia Giuseppina Moliterni  and
Rosanna Rizzi
Angela Altomare
Affiliation:
IC, Sede di Bari, via Amendola 122∕o, 70126 Bari, Italy
Corrado Cuocci
Affiliation:
Dipartimento Geomineralogico, Università di Bari,Campus Universitario, Via Orabona 4, 70125 Bari, Italy
Iván da Silva
Affiliation:
Dpto. Física Fundamentall II, Universidad de La Laguna, Avda. Astrofisico Fco. Sánchez s∕n, E-38204, La Laguna, Tenerife, Spain
Carmelo Giacovazzo*
Affiliation:
IC, Sede di Bari, via Amendola 122∕o, 70126 Bari, Italy and Dipartimento Geomineralogico, Università di Bari, Campus Universitario, Via Orabona 4, 70125 Bari, Italy
Anna Grazia Giuseppina Moliterni
Affiliation:
IC, Sede di Bari, via Amendola 122∕o, 70126 Bari, Italy
Rosanna Rizzi
Affiliation:
IC, Sede di Bari, via Amendola 122∕o, 70126 Bari, Italy
*
a)Electronic mail: carmelo.giacovazzo@ic.cnr.it
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Abstract

Ab initio crystal structure solution by powder diffraction data is based on the experimental full pattern decomposition process: the resulting structure factor moduli are used for direct phasing. The extracted intensity estimates are scarcely accurate (overlapping, background, and preferred orientation are the main causes of the lack of accuracy), no matter if Le Bail or Pawley method is adopted: consequently the structure solution process is not straightforward. We have focused our attention on the relation between the efficiency of the EXPO2004 phasing process and the various parameters which are normally used in the full pattern decomposition process, e.g., the peak shape function, the number of refinement cycles, the degree of overlapping. Different steps of the phasing process are considered: the definition of the unit cell, the determination of the space group, and the application of direct methods.

Keywords

crystal-structure solutionpowder-pattern decompositiondirect methodsEXPO2004

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Type
Invited Articles
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Powder Diffraction , Volume 20 , Issue 4 , December 2005 , pp. 327 - 333
Copyright
Copyright © Cambridge University Press 2005

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