The Pressure-Induced Polymorphic Transformations in Fluconazole.

The structural properties and Raman spectra of fluconazole have been studied by means of X-ray diffraction and Raman spectroscopy at pressures up to 2.5 and 5.5 GPa, respectively. At a pressure of 0.8 GPa, a polymorphic phase transition from the initial form I to a new triclinic form VIII has been observed. At higher pressure of P = 3.2 GPa, possible transformation into another new polymorphic form IX has been detected. The unit cell parameters and volumes, and vibration modes as functions of pressure have been obtained for the different forms of fluconazole.

Equation of state of zircon- and scheelite-type dysprosium orthovanadates: a combined experimental and theoretical study.

Dysprosium orthovanadate, DyVO4, belongs to a family of zircon-type orthovanadates showing a phase transition to scheelite-type structures at moderate pressures below 10 GPa. In the present study, the equations of state (EOSs) for both these phases were determined for the first time using high-pressure x-ray diffraction experiments and ab initio calculations based on the density functional theory. Structural parameters for scheelite-type DyVO4 were calculated from x-ray powder diffraction data as well. The high-pressure experiments were performed under pseudo-hydrostatic conditions at pressures up to 8.44 GPa and 5.5 GPa for the stable zircon-type and metastable (quenched) scheelite-type samples, respectively. Assuming as a compression model the Birch-Murnaghan EOS, we obtained the EOS parameters for both phases. The experimental bulk moduli (K0) for zircon-type and scheelite-type DyVO4 are 118(4) GPa and 153(6) GPa, respectively. Theoretical equations of state were determined by ab initio calculations using the PBE exchange-correlation energy functional of Perdew, Burke, and Ernzerhof. These calculations provide K0 values of 126.1 GPa and 142.9 GPa for zircon-type and scheelite-type DyVO4, respectively. The reliability of the present experimental and theoretical results is supported by (i) the consistency between the values yielded by the two methods (the discrepancy in K0 is as low as about 7% for each of the studied polymorphs) and (ii) their similarity to results obtained under similar compression conditions (hydrostatic or pseudo-hydrostatic) for other rare-earth orthovanadates, such as YVO4 and TbVO4.