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Simple model designed to generate new crystal structures derived from a mother phase; application to molecular
Claire Gervais1, Gérard Coquerel
1Unité de Croissance Cristalline, de Chromatographie et de Modélisation Moléculaire, UPRES EA 2659, IRCOF, Université de Rouen, 76821 Mont-Saint-Aignan CEDEX, France.
Acta Crystallographica. Section B, Structural Science
|August 1, 2002
Summary
A new computational model predicts novel crystal structures by extracting periodic fragments from known structures and applying symmetry operations. This method aids in understanding polymorphism and related crystallographic phenomena.
Area of Science:
- Crystallography
- Materials Science
- Computational Chemistry
Background:
- Predicting new crystal structures is crucial for materials discovery.
- Understanding crystal structure relationships is key to various chemical phenomena.
- Existing methods may not efficiently explore the vast possibility space of crystal lattices.
Purpose of the Study:
- To present a novel computational model for predicting new crystal lattices.
- To demonstrate the model's capability in generating diverse 3D structures.
- To explore applications in polymorphism and other crystallographic phenomena.
Main Methods:
- A two-step procedure involving fragment extraction and symmetry application.
- Extraction of one- or two-dimensional periodic fragments (PF) from a parent crystal structure.
- Generation of new 3D lattices by applying symmetry operators to the PFs, consistent with the 230 space groups.
Main Results:
- The model successfully generates new three-dimensional lattices from known crystal structures.
- Examples illustrate the prediction of polymorphic forms.
- The model also elucidates relationships in racemic compounds, enantiomers, twinning, and lamellar epitaxy.
Conclusions:
- The described model provides a systematic approach to predicting novel crystal structures.
- This methodology offers insights into polymorphism and related crystallographic phenomena.
- The approach is versatile and applicable to various crystal structure prediction challenges.