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. 2007 Sep;63(Pt 5):412-7.
doi: 10.1107/S0108767307038081. Epub 2007 Aug 17.

The introduction of structure types into the Inorganic Crystal Structure Database ICSD

Rudolf Allmann  1 , Roland Hinek
Affiliations

The introduction of structure types into the Inorganic Crystal Structure Database ICSD

Rudolf Allmann et al. Acta Crystallogr A. 2007 Sep.

Abstract

Both the approach used and the progress made in the assignment of structure types to the crystal structures contained in the ICSD database are reported. Extending earlier work, an hierarchical set of criteria for the separation of isopointal structures into isoconfigurational structure types is used. It is shown how these criteria, which include the space group (number), Wyckoff sequence and Pearson symbol, c/a ratio, beta ranges, ANX formulae and, in certain cases, the necessary elements and forbidden elements, may be used to uniquely identify the representative structure types of the compounds contained in the ICSD database.

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Figures

Figure 1
Figure 1
Part of the search list for structure types in the ICSD. Because atomic coordinates are not introduced in the search criteria, the representatives of the PdF2- and CO2-type cannot be distinguished from the FeS2(pyrite)-type automatically and must be set by hand.
See this image and copyright information in PMC

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