Journal of Applied Crystallography

Volume 46, Part 5 (October 2013)

research papers

J. Appl. Cryst. (2013). 46, 1434-1446    [ doi:10.1107/S0021889813020335 ]

Rietveld refinement, morphology and optical properties of (Ba1-xSrx)MoO4 crystals

I. C. Nogueira, L. S. Cavalcante, P. F. S. Pereira, M. M. de Jesus, J. M. Rivas Mercury, N. C. Batista, M. S. Li and E. Longo

Abstract: In this article, the structural refinement, morphology and optical properties of barium strontium molybdate [(Ba1-xSrx)MoO4 with x = 0, 0.25, 0.50, 0.75 and 1] crystals, synthesized by the co-precipitation (drop-by-drop) method, are reported. The crystals obtained were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, and Fourier transform-Raman (FT-Raman) and Fourier transform-infrared (FT-IR) spectroscopies. The shapes of the crystals were observed by means of field-emission scanning electron microscopy (FE-SEM). The optical properties were investigated using ultraviolet-visible (UV-Vis) absorption spectroscopy and photoluminescence (PL) measurements. XRD patterns, Rietveld refinement, and FT-Raman and FT-IR spectra showed that all of the crystals are monophasic with a scheelite-type tetragonal structure. The refined lattice parameters and atomic positions were employed to model the [BaO8], [SrO8] and [MoO4] clusters in the tetragonal lattices. The FE-SEM images indicate that increased x content produces a decrease in the crystal size and modifications in the crystal shape. UV-Vis spectra indicated a decrease in the optical band gap with an increase in x in the (Ba1-xSrx)MoO4 crystals. Finally, a decrease in the intensity of PL emission is apparent with an increase in x up to 0.75 in the (Ba1-xSrx)MoO4 crystal lattice when excited by a wavelength of 350 nm, probably associated with the degree of structural order-disorder.

Keywords: (Ba1-xSrx)MoO4; Rietveld refinement; clusters; co-precipitation; photoluminescence.

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