Inorganic Crystal Structure Database (ICSD) – ICSD Desktop

F. Laufek

Czech Geological Survey, Geologická 6, 152 00 Praha 5

frantisek.laufek@geology.cz

The Inorganic Crystal Structure Database (ICSD) is the world’s largest database for inorganic crystal structures. It is developed and maintained by Fachinformationszentrum Karlsruhe (FIZ), Germany. The database contains information on the structures that have no C-C and no C-H bonds and whose atomic coordinates have been fully determined or derived from the corresponding structure type [1]. A typical entry includes the chemical name, formula, unit cell, space group, atomic coordinates and displacement parameters, site occupancy factors and complete literature citation. In addition to the structural data mentioned above, the database provides various structural descriptors including Person symbol, ANX formulae, Wyckoff sequences, mineral name, mineral group, structure type and other.  Experimental information of diffraction data collection (e.g. temperature and pressure) is also stored. The ICSD database is a relation database with more than 35 tables and 300 database fields, which allows much more criteria for search options. It provides crystal data “as published” and standardized.    

The current release (2017/2) contains 193 878 crystal structures. During the update procedure, 5 688 new entries were added. The work on structure types has been expanded to the newly added and modified data. More than 155,193 ICSD entries have now been assigned to 9,004 distinct structure types [1]. The structural data are extracted by regular scanning of scientific journals, bibliographic databases and internet publications. More than 50 % of all structures contained in ICSD are taken from 15 most relevant journals.  The database is updated twice a year; each time is added approximately 3 500 new entries. The entries are tested for formal errors, plausibility and logical consistency.

The database is offered with two different retrieval interfaces: (1) the ICSD web portal and (2) the ICSD Desktop. The ICSD Desktop is solution for individual users or small research group and is locally installed on their computer. The advantage of a local installation is that the user has always access to the database independent of the network connection. The disadvantage is that the ICSD Desktop runs only on Windows operating systems.

Figure 1.Basic search screen of the ICSD Desktop database.

1. http://www.fiz-karlsruhe.de/icsd_home.html

2. Rühl, S. Inorganic Crystal Structure Database (ICSD), A Focus on Crystallography, edited H. Müller, FIZ Karlsruhe, 2015, pp. 6-10.

This work was supported by the internal project of the Czech Geological Survey, no. 310210.