Crystal structure of synthesized CuGaTe2 determined by X-ray powder diffraction using the Rietveld method


A full profile X-ray powder diffraction structure refinement has been carried out on a sample of synthesized CuGaTe2 using graphite monocromatized CuKα step-scan data and a profile shape of the Pearson VII type. The most satisfactory convergence was achieved at R p = 0.0666, R wp = 0.0884, R B = 0.0106 and R F = 0.0102. The derived structural parameters at 26.5°C are: a = 0.602348(7), c = 1.193979(2) nm and x(Te) = 0.256(6). The ratio between lattice parameters, η = c/2a = 0.9911 (0), differs from 1.0, indicating a tetragonal distortion, and non-ideal anion displacements, x(Te)≠1/4, is manifested by the existence of bond alternation of Cu-Te and Ga-Te with interatomic distances of 0.262(5) and 0.2578(5) nm, respectively. These results show a light tetrahedral deformation produced by four-fold tetrahedra of the copper cation in the CuGaTe2 chalcopyrite-type structure.

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Leon, M., Merino, J.M. & De Vidales, J.L.M. Crystal structure of synthesized CuGaTe2 determined by X-ray powder diffraction using the Rietveld method. J Mater Sci 27, 4495–4500 (1992).

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  • Interatomic Distance
  • Structure Refinement
  • Rietveld Method
  • Profile Shape
  • Tetragonal Distortion