Abstract
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.
Similar content being viewed by others
References
J. L. Shay and J. H. Wernick, “Ternary Chalcopyrite semiconductors: Growth, Electronic Properties and Applications” (Pergamon, Oxford, 1974).
J. E. Jaffe and A. Zunger, Phys. Rev. B 27 (1983) 5176.
Idem., ibid. 29 (1984) 1882.
Idem., ibid. 28 (1983) 5822.
H. Hahn, G. Frank, W. Klingler, A. Meyer and G. Storger, Z. Anorg. Chem. 271 (1953) 153.
H. M. Rietveld, J. Appl. Crystallogr. 2 (1969) 65.
D. B. Wiles, A. Sakthivel and R. A. Young, “User's Guide to the Program DBW3.2S for Rietveld Analysis of X-ray and Neutron Powder Diffraction Patterns (Version 8804)” (School of Physics, Georgia Institute of Technologie, Atlanta, 1988).
J. Schneider, in “IUCr Int. Workshop on the Rietveld Method” (Peten, 1989) p. 535.
R. A. Young and D. B. Wiles, J. Appl. Crystallogr. 15 (1982) 430.
J. E. Post and D. L. Bish, in “X-ray Powder Diffraction”, Vol. 20, edited by D. K. Smith and R. L. Snyder (Mineralogical Society of America, 1989) p. 277.
P. E. Werner, J. Appl. Crystallogr. 1 (1968) 108.
Idem., ibid. 12 (1979) 60.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
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). https://doi.org/10.1007/BF00541585
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/BF00541585