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

Zagorac, D.
Müller, H.
Ruehl, S.
Zagorac, J.
Rehme, S.
DOI: https://doi.org/10.1107/S160057671900997X
Persistent URL: http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/9746
Zagorac, D.; Müller, H.; Ruehl, S.; Zagorac, J.; Rehme, S., 2019: Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features. In: Journal of Applied Crystallography, Band 52, 5: 918 - 925, DOI: 10.1107/S160057671900997X.
 
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  • Zusammenfassung
The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer‐reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.
 
The article discusses how theoretical crystal data are supplementing experimental data for simulation and prediction of structures of inorganic solids in the Inorganic Crystal Structure Database.
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  • Geochemie, Mineralogie, Petrologie [395]
Schlagworte:
Inorganic Crystal Structure Database
ICSD
theoretical structures
standardization
classification
This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

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