ICSD was extended with topological information 
4 June 2023

20211231-01The next version of one of the largest and most authoritative databases on the structure of crystalline substances, the Inorganic Crystal Structure Database (ICSD: 2023/1), has been released. For the first time, the update ICSD includes information on the environment of atoms in the structure of crystals, which was obtained as part of a joint project between the SCTMS and ICSD, that has been implemented since 2021.

ICSD has been developed for more than 40 years by the Leibniz Institute of Information Infrastructure (FIZ Karlsruhe, Germany).

An excerpt from the release of the developers:

“We are very happy to announce that we have topological information available for about half of the inorganic structures in ICSD. This had been possible through a cooperation with the team around Prof. Blatov who had been developing ToposPro – a program for the comprehensive analysis of geometric and topological properties of periodic structures. In a first step, the information from this will be used to enable a search for the coordination of a central atom. This coordination can then also be represented visually. In later extensions, search options for the topological properties will also be added."

Now the topological description and topological methods of analysis of crystal structures are becoming a recognized standard in the description of the structure of crystals of inorganic substances. The calculation and analysis of the topological properties, as well as the visualization of the environment of atoms, are carried out using the ToposPro software package and the TopCryst web service developed at the Moscow Scientific Research Center for Chemical Technology.

Professor V. Blatov: “There are two largest databases on the structure of crystalline substances in the world: the Cambridge Structural Database (CSD, UK) and ICSD. There is a clear division of information between them: CSD is devoted to the structure of organic and organometallic (coordination) compounds, and ICSD contains data on inorganic compounds (more than 280,000 structures in the latest release). These databases have been the main source of crystal structure information for chemists, physicists, materials scientists, and pharmacists for many decades. The teams that develop these databases are very careful about including new information, especially from third parties. The joint project between ICSD and SCTMS was the result of long preliminary negotiations, and we are pleased that it has finally come to fruition. In fact, this means that the topological information on the structure of crystals, which we obtain with the help of our software, is becoming a recognized standard in the description of crystalline inorganic substances. The project is still in the first stage of implementation – information is not included for all known structures; in addition, we have many other calculated topological characteristics that are also of interest to the ICSD team. I am sure that the project will develop, and it has a great future.”