Density measurements suggest that
the incorporation of ZrF4 into the cubic ReO3-type structure of Sc1–
x
Zr
x
F3+x
is associated with
the creation of anion interstitials. X-ray total scattering measurements
are consistent with the conversion of corner-sharing octahedra to
edge-sharing polyhedra as the solid solutions become richer in ZrF4. The cubic (Pm3̅m) to rhombohedral (R3̅c)
cooperative octahedral tilting transition seen for ScF3 moves to a higher pressure as increasing amounts of zirconium are
added, and it is eventually suppressed completely (x = 0.4 and 0.5) so that the cubic phase persists to high pressure
until an amorphization occurs. All the samples studied (x = 0.0, 0.1, 0.2, 0.3, 0.4, and 0.5) display pressure-induced softening,
and increasing the zirconium content leads to a higher zero-pressure
bulk modulus. The incorporation of “excess fluoride”
into ReO3-type fluorides is a powerful tool for suppressing
the generally unwanted phase transitions seen when subjecting these
materials to stress.
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