CoVO 3 High-Pressure Polymorphs: To Order or Not to Order?

Autor: Solana-Madruga E; UMR-8181-UCCS-Unité de Catalyse et Chimie du Solide, Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, Lille, F-59000, France.; Dpto. Química Inorgánica, Universidad Complutense de Madrid, Avda. Complutense sn, Madrid, 28040, Spain., Mentré O; UMR-8181-UCCS-Unité de Catalyse et Chimie du Solide, Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, Lille, F-59000, France., Tsirlin AA; Felix Bloch Institute for Solid-State Physics, Leipzig University, 04103, Leipzig, Germany., Huvé M; UMR-8181-UCCS-Unité de Catalyse et Chimie du Solide, Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, Lille, F-59000, France., Khalyavin D; ISIS Facility, Rutherford Appleton Laboratory, Harwell, Didcot, Oxford, OX11 0QX, UK., Ritter C; Institut Laue-Langevin, 71 Avenue des Martyrs, Cedex, Grenoble, 32042, France., Arévalo-López AM; UMR-8181-UCCS-Unité de Catalyse et Chimie du Solide, Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, Lille, F-59000, France.
Jazyk: angličtina
Zdroj: Advanced science (Weinheim, Baden-Wurttemberg, Germany) [Adv Sci (Weinh)] 2024 Mar; Vol. 11 (9), pp. e2307766. Date of Electronic Publication: 2023 Dec 16.
DOI: 10.1002/advs.202307766
Abstrakt: Materials properties are determined by their compositions and structures. In ABO 3 oxides different cation orderings lead to mainly perovskite- or corundum like derivatives with exciting physical properties. Sometimes, a material can be stabilized in more than one structural modification, providing a unique opportunity to explore structure-properties relationship. Here, CoVO 3 obtained in both ilmenite-(CoVO 3 -I) and LiNbO 3 -type (CoVO 3 -II) polymorphs at moderate (8-12 GPa) and high pressures (22 GPa), respectively are presented. Their distinctive cation distributions affect drastically the magnetic properties as CoVO 3 -II shows a cluster-glass behavior while CoVO 3 -I hosts a honeycomb zigzag magnetic structure in the cobalt network. First principles calculations show that the influence of vanadium is crucial for CoVO 3 -I, although it is previously considered as non-magnetic in a dimerized spin-singlet state. Contrarily, CoVO 3 -II shows two independent interpenetrating antiferromagnetic Co- and ferromagnetic V-hcp sublattices, which intrinsically frustrate any possible magnetic order. CoVO 3 -II is also remarkable as the first oxide crystallizing with the LiNbO 3 -type structure where both metals contain free d electrons. CoVO 3 polymorphs pinpoint therefore as well to a much broader phase field of high-pressure A-site Cobaltites.
(© 2023 The Authors. Advanced Science published by Wiley-VCH GmbH.)
Databáze: MEDLINE
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