Acta Crystallographica Section B

Structural Science

Volume 58, Part 4 (August 2002)

research papers

Acta Cryst. (2002). B58, 662-672 [ doi:10.1107/S0108768102009096 ]

Simple model designed to generate new crystal structures derived from a mother phase; application to molecular compounds

C. Gervais and G. Coquerel

Abstract: The basic principles of a model predicting new lattices from a known crystal structure are described. The first of the two-step procedure consists of extracting one- or two-dimensional periodic fragments (PF) from the mother structure. In the second step, symmetry operators are added to the PFs in order to generate one or several new three-dimensional lattices consistent with the 230 space groups. Most of the examples are related to polymorphism, but relationships between racemic compounds and enantiomers, twinning and lamellar epitaxy phenomena are also exemplified.

Keywords: model to predict new lattices; periodic fragments; polymorphism; twinning.


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