FIZ Karlsruhe has added the 250,000th crystal structure to the ICSD database

July 13, 2021 — The 250,000 ICSD structure was published by Xiaoyu Xu, Michael A. Jones, Simon J. Cassidy, Pascal Manuel, Fabio Orlandi, Maria Batuk, Joke Hadermann, and Simon J. Clarke in Inorganic Chemistry (DOI: 10.1021/acs.inorgchem.0c02415). The authors investigated the antiferromagnetic properties of two transition metal compounds as a function of temperature. Both structures have a layered structure. In both materials, the divalent charged chromium ions are present in two different coordinations. The chromium ions in the oxide layer are 4-fold coordinated and in the arsenide layer 6-fold coordinated. The arrangement of the chromium ions in the oxide and arsenide layers leads to a chessboard-like antiferromagnetic order. These compounds are of great interest in materials science because of possible superconducting properties.

The search for new crystalline materials with useful properties is one of the most important tasks in materials science. Inorganic materials research as a whole is of increasing importance, not least in view of the challenges in the environmental and energy sectors, e.g. in battery research.

Nowadays, the prediction of materials and their properties no longer takes place exclusively in the laboratory, but primarily through calculations based on measured structures or by comparing structurally similar compounds. These calculations are based on selections of compounds with similar compositions, similar structures or similar properties. Articles and structures detected in ICSD provide the perfect basis for such research. ICSD offers the possibility to search for chemical composition, structurally similar compounds can be grouped and information on structural and physical properties can be accessed via keywords. The structure will be found in the second release of ICSD under Collection Code 28102.

About ICSD:

FIZ Karlsruhe is the provider of the world's largest database for fully identified inorganic crystal structures, ICSD. These high-quality data date back to the first records from 1913. Only data that have passed thorough quality checks are documented. All important crystal structure data are available, including experimental inorganic and organometallic as well as theoretical structures. In addition, keywords describing material properties, analytical methods and technical applications are included. For more information, visit https://icsd.products.fiz-karlsruhe.de/