High-pressure structural study of the scheelite tungstates CaWO 4 and SrWO 4

By Daniel Errandonea, J. Pellicer-Porres, F. Manjón, Alfredo Segura, C. Ferrer-Roca, Ravhi S. Kumar, O. Tschauner, P. Rodríguez‐Hernández, J. López-Solano, S. Radescu and 3 more. 2005

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Angle-dispersive x-ray-diffraction and x-ray-absorption near-edge structure measurements have been performed on ${\mathrm{CaWO}}_{4}$ and ${\mathrm{SrWO}}_{4}$ up to pressures of approximately 20 GPa. Both materials display similar behavior in the range of pressures investigated in our experiments. As in the previously reported case of ${\mathrm{CaWO}}_{4}$, under hydrostatic conditions ${\mathrm{SrWO}}_{4}$ undergoes a pressure-induced scheelite-to-fergusonite transition around 10 GPa. Our experimental results are compared to those found in the literature and are further supported by ab initio total-energy calculations, from which we also predict the instability at larger pressures of the fergusonite phases against an orthorhombic structure with space group Cmca. Finally, a linear relationship between the charge density in the $A{\mathrm{O}}_{8}$ polyhedra of $AB{\mathrm{O}}_{4}$ scheelite-related structures and their bulk modulus is discussed and used to predict the bulk modulus of other materials, like hafnon.

Subfields: Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/0d0bab7e67da22905065bd3e46c709c899cb460e