Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related...

Area of Science:

• Crystallography
• Materials Science
• Computational Chemistry

Background:

• The Inorganic Crystal Structure Database (ICSD) traditionally houses experimental crystal structure data.
• Emerging computational methods now generate significant theoretical crystal structure data.
• There was a need to integrate validated theoretical data into comprehensive materials databases.

Purpose of the Study:

• To extend the scope of the ICSD to include peer-reviewed theoretical crystal structures.
• To present a classification system for theoretical data within the ICSD.
• To facilitate the comparison of experimental and theoretical crystal structure information.

Main Methods:

• Inclusion of theoretical crystal structures published in peer-reviewed journals since 2017.
• Evaluation and standardization of crystallographic information files (CIFs) for theoretical structures.
• Development of new categories for classifying and comparing theoretical and experimental data.

Main Results:

• The ICSD now encompasses a significant collection of evaluated theoretical crystal structures.
• A new classification scheme for theoretical data has been established.
• The database provides tools for comparing experimental and theoretical findings.

Conclusions:

• The integration of theoretical structures significantly broadens the ICSD's coverage.
• This expansion supports the discovery of new inorganic compounds and structures.
• The updated ICSD serves as a more comprehensive resource for materials research.