Disrupting negative thermal expansion in the DO9 structure type: the role of intercalated protonic species and framework vacancies
Members of the DO9 cubic structure type, e.g. ReO3 and ScF3, belong to a small family of undistorted materials that have a completely vacant A-site in the ABO3 perovskite structure, consists of corner sharing MO6 (M = Re, Sc) octahedral, with the M at the center, and linear M-O(F)-M links. This structure type allows rigid, cooperative rotation of the octahedral units and both materials exhibit negative thermal expansion (NTE) across an extended temperature range, attributed to an unusually large anharmonicity in the soft M3 mode, which consists of rigid anti-phase rotations of neighbouring MO6 octahedra. Intercalation into the vacant A-site is expected to perturb this mode, potentially influencing the NTE properties. Varying ranges of NTE have been reported in ReO3, synthesised by different routes, and ScF3 is known to absorb water into the structure to form ScF3.xH2O. This proposal aims at understanding the observed NTE properties in ReO3 and ScF3 as a function of hydrogenous species content. This work has wider implications in a range of materials in the field of Energy materials that adopt the perovskite structure type, from proton conductors to photovoltaics.
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HENRY Paul; Thomas C. Hansen; KARLSSON Maths; OSTERBERG Carin and WELLER Mark T.. (2016). Disrupting negative thermal expansion in the DO9 structure type: the role of intercalated protonic species and framework vacancies. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-25-248
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