Tetrahedra Rotational and Displacive Disorder in the Scheelite-Type Oxide CsReO4.
- Publisher:
- AMER CHEMICAL SOC
- Publication Type:
- Journal Article
- Citation:
- Inorg Chem, 2024, 63, (22), pp. 10386-10396
- Issue Date:
- 2024-06-03
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| Filename | Description | Size | |||
|---|---|---|---|---|---|
| mullens-et-al-2024-tetrahedra-rotational-and-displacive-disorder-in-the-scheelite-type-oxide-csreo4.pdf | Published version | 3.85 MB |
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Scheelite-type metal oxides are a notable class of functional materials, with applications including ionic conductivity, photocatalysis, and the safe storage of radioactive waste. To further engineer these materials for specific applications, a detailed understanding of how their properties can change under different conditions is required─not just in the long-range average structure but also in the short-range local structure. This paper outlines a detailed investigation of the metal oxide CsReO4, which exhibits an uncommon orthorhombic Pnma pseudo-scheelite-type structure at room temperature. Using synchrotron X-ray diffraction, the average structure of CsReO4 is found to undergo a transformation from the orthorhombic Pnma pseudo-scheelite-type structure to the tetragonal I41/a scheelite-type structure at ∼440 K. In the X-ray pair distribution function analysis, lattice strain and rotations of the ReO4 tetrahedra are apparent above 440 K despite the increase in long-range average symmetry, revealing a disconnect between the structural models at different length scales. This study demonstrates how the bonding requirements and ionic radii of the A-site cation can induce disorder that is detectable at different length scales, affecting the physical properties of the material.
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