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Databases of virtual inorganic crystal structures and their applications
1Université du Maine, Laboratoire des Oxydes et Fluorures, CNRS UMR 6010, Avenue O. Messiaen, 72085 Le Mans, France. armel.le_bail@univ-lemans.fr
Physical Chemistry Chemical Physics : PCCP
|July 1, 2010
Summary
Predicted inorganic crystal structure databases offer powerful applications for material identification and property prediction. However, limitations in prediction quality and tool accessibility hinder their full potential.
Area of Science:
- Materials Science
- Crystallography
- Computational Chemistry
Background:
- Databases for predicted inorganic crystal structures are rapidly developing.
- These databases have potential applications in material identification and property prediction.
Purpose of the Study:
- To review the applications of predicted inorganic crystal structure databases.
- To discuss the limitations of current prediction approaches and tools.
Main Methods:
- Literature review of existing databases and their applications.
- Analysis of limitations including prediction accuracy and tool availability.
Main Results:
- Identified applications include powder diffraction pattern fingerprinting for crystal structure determination.
- Highlighted the use in predicting properties of unknown materials to guide synthesis efforts.
- Discussed issues with incomplete or poor-quality predictions and lack of accessible tools.
Conclusions:
- Predicted crystal structure databases show significant promise for materials discovery.
- Addressing limitations in prediction quality and tool accessibility is crucial for broader adoption.
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