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Exploitation of pseudo-symmetry in the Cambridge Structural Database for molecular ferroelectric discovery

Thompson, Sam Y.; Stokes, Harold T.; Campbell, Branton J.; Goldberg, Elliot D.; Evans, John S. O.

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Authors

Sam Y. Thompson

Harold T. Stokes

Branton J. Campbell

Elliot D. Goldberg



Abstract

The search for new useful molecular ferroelectrics is a non-trivial problem. We present the application of an automated symmetry-searching method (FERROSCOPE) to the Cambridge Structural Database (CSD) in order to identify polar structures with a closely-related non-polar phase. Such structures have the possibility of undergoing a polarization-switching phase transition thus forming a ferroelectric-paraelectric pair. FERROSCOPE successfully identifies this relationship in 84% of a curated list of 156 known molecular ferroelectrics from the literature and identifies an additional 17 000 potentially ferroelectric compounds in the CSD. Our analysis shows that the method identifies CSD structures which have potentially been described in incorrect space groups, extending previous analyses. We describe experimental case studies which reveal phase transitions in two polar systems predicted to have related non-polar phases.

Citation

Thompson, S. Y., Stokes, H. T., Campbell, B. J., Goldberg, E. D., & Evans, J. S. O. (online). Exploitation of pseudo-symmetry in the Cambridge Structural Database for molecular ferroelectric discovery. CrystEngComm, https://doi.org/10.1039/d5ce00445d

Journal Article Type Article
Acceptance Date May 28, 2025
Online Publication Date May 29, 2025
Deposit Date Jun 10, 2025
Publicly Available Date Jun 10, 2025
Journal CrystEngComm
Electronic ISSN 1466-8033
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
DOI https://doi.org/10.1039/d5ce00445d
Public URL https://durham-repository.worktribe.com/output/4091548

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