Correlated Anion Disorder in Heteroanionic Cubic TiOF2
Christophe Legein,
Benjamin J. Morgan,
Alexander G. Squires
et al.
Abstract: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 (ReO 3 -type) TiOF 2 using X-ray pair distribution function (PDF), 19 F MAS NMR analysis, density functional theory (DFT), cluster expansion modeling, and … Show more
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