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

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.

This is a preview of subscription content, access via your institution.

References

  1. 1.

    J. L. Shay and J. H. Wernick, “Ternary Chalcopyrite semiconductors: Growth, Electronic Properties and Applications” (Pergamon, Oxford, 1974).

    Google Scholar 

  2. 2.

    J. E. Jaffe and A. Zunger, Phys. Rev. B 27 (1983) 5176.

    CAS  Article  Google Scholar 

  3. 3.

    Idem., ibid. 29 (1984) 1882.

    CAS  Article  Google Scholar 

  4. 4.

    Idem., ibid. 28 (1983) 5822.

    CAS  Article  Google Scholar 

  5. 5.

    H. Hahn, G. Frank, W. Klingler, A. Meyer and G. Storger, Z. Anorg. Chem. 271 (1953) 153.

    CAS  Article  Google Scholar 

  6. 6.

    H. M. Rietveld, J. Appl. Crystallogr. 2 (1969) 65.

    CAS  Article  Google Scholar 

  7. 7.

    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).

    Google Scholar 

  8. 8.

    J. Schneider, in “IUCr Int. Workshop on the Rietveld Method” (Peten, 1989) p. 535.

  9. 9.

    R. A. Young and D. B. Wiles, J. Appl. Crystallogr. 15 (1982) 430.

    CAS  Article  Google Scholar 

  10. 10.

    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.

  11. 11.

    P. E. Werner, J. Appl. Crystallogr. 1 (1968) 108.

    Article  Google Scholar 

  12. 12.

    Idem., ibid. 12 (1979) 60.

    Article  Google Scholar 

Download references

Author information

Affiliations

Authors

Rights and permissions

Reprints 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

Download citation

Keywords

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