ICSDs

The ICSD, or Inorganic Crystal Structure Database, is a comprehensive repository of experimentally determined crystal structures for inorganic compounds. It is produced and maintained by FIZ Karlsruhe (now part of KIT) and distributed through institutional licenses and subscriptions. The database consolidates crystallographic data from peer-reviewed publications and other validated sources to provide a centralized reference for inorganic materials.

Entries in the ICSD include chemical formula, material name, lattice parameters (a, b, c) and cell angles (alpha, beta, gamma), space group, and fractional atomic coordinates with site occupancies. Many records also list isotropic or anisotropic displacement parameters, the measurement technique (X-ray, neutron, or electron diffraction), synthesis notes, temperature of analysis, and bibliographic references to the original structure determinations. Each entry carries a unique ICSD identifier and a link to its source.

Scope and applications: ICSD covers a wide range of inorganic materials—oxides, sulfides, halides, nitrides, intermetallics, intercalation compounds, minerals, perovskites, and related phases. It serves as a primary reference for structure verification, phase identification, materials design, and computational modeling, including structure-based simulations and database screening.

Access and limitations: Access is typically via institutional subscription. The database emphasizes data quality and consistency, but users should consult the original publications for experimental details and uncertainties. ICSD complements open crystallography resources and is widely integrated with visualization and modeling tools.