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Inorganic crystal structures from powder data—A retrospection

Published online by Cambridge University Press:  10 January 2013

L’ubomír Smrčok  and
Ján Mailing
L’ubomír Smrčok*
Affiliation:
Institute of Inorganic Chemistry, Slovak Academy of Sciences, SK-842 36 Bratislava, Slovak Republic
Ján Mailing
Affiliation:
Department of Ceramics, Glass and Cement, Slovak Technical University, SK-812 37 Bratislava, Slovak Republic
*
a)Corresponding author.
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Abstract

More than 10 000 inorganic structures based on both X-ray and neutron powder diffraction data were extracted from the ICSD database and analyzed considering overall trends, cell symmetries, occurrence of the space groups, complexity, precision and reliability of reported data. It was found that the major amount of structures belong to higher symmetries and have 2–5 atoms in the asymmetric unit. Less than 35% of the e.s.d.'s of atomic coordinates is ≤10−3 and 10−4 or better was reached in only 5% of cases. Approximately one-quarter of papers contain possibly inaccurate atomic coordinates or interatomic distances. A short review of journals publishing structures derived from powders is also given.

Keywords

crystal structurepowderX-rayneutron
Type
Research Article
Information
Powder Diffraction , Volume 14 , Issue 1 , March 1999 , pp. 5 - 9
Copyright
Copyright © Cambridge University Press 1999

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