Classification and statistical analysis of structural disorder in crystalline materials

Antypov, Dmytro ORCID: 0000-0003-1893-7785, Collins, Chris M, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Claridge, John B ORCID: 0000-0003-4849-6714 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2025) Classification and statistical analysis of structural disorder in crystalline materials JOURNAL OF APPLIED CRYSTALLOGRAPHY, 58 (Pt 3). pp. 659-677. ISSN 1600-5767, 1600-5767

Access the full-text of this item by clicking on the Open Access link.

Abstract

Approximately 50% of entries in the Inorganic Crystal Structure Database (ICSD; https://www.fiz-karlsruhe.de/en) exhibit some form of structural disorder. This work aims to provide a thorough analysis of structurally disordered materials within the ICSD, using data extracted from crystallographic information files. To achieve this, we derive a classification of structurally disordered crystalline materials described by their spatially averaged structures and introduce a range of quantitative measures of structural disorder. The overarching aim of this classification and analysis is to facilitate high-throughput and machine learning studies of disordered materials. To demonstrate the application of our approach, we perform statistical analysis of the disordered compounds reported in the ICSD to identify general trends in the distribution of disorder across different chemical elements, structures and classes of materials.

Item Type:	Article
Uncontrolled Keywords:	disorder classification, CIFs, entropy calculation, mixing entropy, configurational entropy
Divisions:	Faculty of Science & Engineering Faculty of Science & Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	07 Jul 2025 10:37
Last Modified:	16 Jun 2026 20:08
DOI:	10.1107/S1600576725003000
Open Access URL:	https://doi.org/10.1107/S1600576725003000
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3193585
Disclaimer:	The University of Liverpool is not responsible for content contained on other websites from links within repository metadata. Please contact us if you notice anything that appears incorrect or inappropriate.