Vibrational spectroscopy of GdCr3(BO3)4: Quantitative separation of crystalline phases

Abstract

This work is devoted to the investigation of GdCr3(BO3)4 crystals by the method of infrared spectroscopy. Incongruently melting borate GdCr3(BO3)4 was obtained as a result of spontaneous crystallization. Crystal structures were identified by the method of infrared spectroscopy. Ab initio calculations in the frame of density functional theory enabled us to separate modes belonging to the R32 and C2/c phases and to estimate the ratio of these phases in GdCr3(BO3)4 crystals. We have found that the content of the rhombohedral R32 (non- centrosymmetric) modification is about 85%. © Published under licence by IOP Publishing Ltd.