FIZ Karlsruhe provides the scientific and the industrial community with the world's largest database for completely identified inorganic crystal structures, ICSD, containing about 161,000 peer-reviewed data entries including their atomic coordinates dating back to 1913.

As the world’s leading provider of scientific information on inorganic crystal structures, we take full responsibility for database production, maintenance and quality control, and we ensure that the ICSD database and our software solutions meet the highest possible quality standards.

At present, the ICSD contains:

• 1,716 crystal structures of the elements
• 30,968 records for binary compounds
• 60,640 records for ternary compounds
• 56,730 records for quarternary and quintenary compounds
• About 122,000 entries (76%) have been assigned a structure type.
  There are currently 6,357 structure prototypes.

Detailed information on the ICSD may be found in the scientific manual.

New Features: ICSD Web

Quality Management

The content of ICSD goes through an ongoing re-evaluation and update procedure. Each year around 7,000 new structures are added while the existing content will be modified, complemented or duplicates are removed.
Since 2008 we are working on the incorporation of legacy crystal structure data on metallic and intermetallic compounds from our cooperation partner, The National Institute of Standards & Technology (NIST), Gaithersburg, USA, into the ICSD database. This includes testing and duplicate checking besides an extensive evaluation process.
The graphic below shows that the content of ICSD is not static. The main effort lies in the inclusion of current data, but we continuously work on filling gaps from former years.

 
Fully searchable structure types

The ICSD contains a comprehensive and searchable list of structure types according to which approx. 75% of the crystal structures have been assigned. For each structure type one representative is used as a prototype. For all these prototypes the atomic environments (AE) of all atomic positions (except for hydrogen) are given, i. e. the kind and number of  neighbouring atoms (coordination number CN). In questionable cases the neighbours are calculated by constructing the Dirichlet domains for all atomic positions. For some atoms the shape of the coordination polyhedron is also given.
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ICSD Web is a host-based internet solution for institutions that would like to reduce their TCO, while at the same time offering their users easy-to-use, highly efficient web access to the database.
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ICSD CD ROM with FindIt is a Windows-based PC version typically used for local installations inside smaller research groups.
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ICSD Intranet is a solution for companies, consortia, and universities that would like to offer their customers easy-to-use intranet access via in-house solutions on local web servers.
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ICSD Demo Version: In order to get an idea of the features and contents of ICSD Web you are invited to setup a demonstration account.

Please Note: This demonstration account will expire within 30 days.