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The high-pressure behaviour of KPF 6  was studied using single crystal and powder X-ray diffraction techniques. Whereas the powder samples transform between 0.1 to 0.2 GPa into the high-pressure phase, KPF 6  II, the transition pressure for single crystals is higher. Single crystals of KPF 6  II were obtained and the structure was determined at 0.46, 1.21, 2.45, and 3.10 GPa. KPF 6  II has space group  R [unk] and belongs to the KOsF 6  structure type. The orientation relations between the low and the high-pressure phase were determined. The mechanism of the pressure-induced phase transition is closely related to that of the NaCl type to CsCl type phase transition in alkali halides under pressure.

Single-crystal study of the pressure-induced NaCl to CsCl type phase transition in KPF 6 and the crystal structure of the high-pressure phase