Abstract
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.
Highlights
The Inorganic Crystal Structure Database (ICSD) contains an almost exhaustive list of known inorganic crystal structures published since 1913 (Bergerhoff & Brown, 1987; Belsky et al, 2002)
FIZ Karlsruhe has been cooperating with the Crystallographic Data Centre (CCDC) since 2017 and provides a joint crystal structure depository in which all crystal structures of the Cambridge Structural Database (CSD), the ICSD and the previous
Material properties are further classified as magnetic properties, electrical properties, optical properties, mechanical properties, thermal properties, physicochemical properties and dielectric properties (Fig. 2). Each of these rather broad descriptions is further split into more detailed keywords fully searchable in the ICSD, e.g. magnetic properties with magnetic susceptibility or ferromagnetism, electrical properties with superconductivity or piezoelectricity, and so on
Summary
The Inorganic Crystal Structure Database (ICSD) contains an almost exhaustive list of known inorganic crystal structures published since 1913 (Bergerhoff & Brown, 1987; Belsky et al, 2002). All crystal structures contained in the database have been carefully evaluated and checked for quality related to formal errors and scientific accuracy by our expert editorial team. At present (2018.2 release), the ICSD contains more than 200 000 entries, including 2902 crystal structures of the elements, 38 506 records for binary compounds, 73 048 records for ternary compounds, and 73 688 records for quarternary and quintenary compounds. Pure structure information is combined with information on physical–chemical properties and measurement methods This means that the data can be used more universally. As a result of discussions about data mining and the application of semantic tools, article- and structure-related keywords (not necessarily identical to the author keywords, which are often too general) and the abstracts contained in the articles have been included in the database in recent years. For the ICSD, in the case of distinctive features the author is contacted or a remark is set
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