, Volume 28, Issue 9, pp 2466-2470

Crystal structure of synthesized CuGa0.5In0.5Te2 determined by X-ray powder diffraction using the Rietveld method

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Abstract

A full profile X-ray powder diffraction structure refinement has been carried out on a sample of synthesized CuGa0.5In0.5Te2 using graphite monochromatized CuK α step-scan data and a profile shape of the Pearson VII type. The most satisfactory convergence was achieved atR P=0.0483,R WP=0.0641,R B=0.0208 andR F=0.0320, where,R is the Rietveld refinement. The derived structural parameters at 26 °C area=0.610 09(2) nm,c=1.219 79(4) nm andx [Te]=0.2279(3). The ratio between lattice parameters, η=c/2a=0.9997 (0) differed very slightly from 1, while the non-ideal anion displacements,x [Te] ≠ 1/4, was manifested by the existence of bond alternation of Cu-Te, Ga-Te and In-Te.