Correlated Anion Disorder in Heteroanionic Cubic TiOF2

Legein, Christophe; Morgan, Benjamin J.; Squires, Alexander G.; Body, Monique; Li, Wei; Burbano, Mario; Salanne, Mathieu; Charpentier, Thibault; Borkiewicz, Olaf J.; Dambournet, Damien

doi:10.1021/jacs.4c06304

Correlated Anion Disorder in Heteroanionic Cubic TiOF₂

Journal Article · Fri Jul 26 00:00:00 EDT 2024 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.4c06304· OSTI ID:2469512

^[1]; ^[2]; ^[3]; ^[1]; Li, Wei ^[4]; Burbano, Mario ^[4]; ^[4]; ^[5]; Borkiewicz, Olaf J. ^[6]; ^[4]

Centre National de la Recherche Scientifique (CNRS) (France); Le Mans Université (France)
Univ. of Bath (United Kingdom); Harwell Science and Innovation Campus, Didcot (United Kingdom). The Faraday Institution
Harwell Science and Innovation Campus, Didcot (United Kingdom). The Faraday Institution; Univ. of Birmingham (United Kingdom)
Sorbonne Univ., Paris (France); Centre National de la Recherche Scientifique (CNRS) (France); Réseau sur le Stockage Electrochimique de l’Energie (RS2E) (France)
Univ. Paris-Saclay, Gif-sur-Yvette (France); Centre National de la Recherche Scientifique (CNRS) (France)
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Resolving anion configurations in heteroanionic materials is crucial for understanding and controlling their properties. For anion-disordered oxyfluorides, conventional Bragg diffraction cannot fully resolve the anionic structure, necessitating alternative structure determination methods. We have investigated the anionic structure of anion-disordered cubic (ReO₃-type) TiOF₂ using X-ray pair distribution function (PDF), ¹⁹F MAS NMR analysis, density functional theory (DFT), cluster expansion modeling, and genetic-algorithm structure prediction. Our computational data predict short-range anion ordering in TiOF₂, characterized by predominant cis-[O₂F₄] titanium coordination, resulting in correlated anion disorder at longer ranges. To validate our predictions, we generated partially disordered supercells using genetic-algorithm structure prediction and computed simulated X-ray PDF data and ¹⁹F MAS NMR spectra, which we compared directly to experimental data. To construct our simulated ¹⁹F NMR spectra, we derived new transformation functions for mapping calculated magnetic shieldings to predicted magnetic chemical shifts in titanium (oxy)fluorides, obtained by fitting DFT-calculated magnetic shieldings to previously published experimental chemical shift data for TiF₄. We find good agreement between our simulated and experimental data, which supports our computationally predicted structural model and demonstrates the effectiveness of complementary experimental and computational techniques in resolving anionic structure in anion-disordered oxyfluorides. From additional DFT calculations, we predict that increasing anion disorder makes lithium intercalation more favorable by, on average, up to 2 eV, highlighting the significant effect of variations in short-range order on the intercalation properties of anion-disordered materials.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2469512

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 31 Vol. 146; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Anions
Chemical structure
Energy
Fluorine
Nuclear magnetic resonance spectroscopy

Correlated Anion Disorder in Heteroanionic Cubic TiOF2

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Correlated Anion Disorder in Heteroanionic Cubic TiOF₂