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Structure Refinement of the Semiconducting Compound Cu_3TaS_4 from X-Ray Powder Diffraction Data

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Delgado G., Contreras J., Mora A., Durán S., Muñoz M., Grima-Gallardo P.

Acta Physica Polonica A

2011

vol. 120

issue 3

468-472

The ternary compound Cu_{3}TaS_{4} has been investigated by means of X-ray powder diffraction and its structure has been refined by the Rietveld method. This compound is isostructural with the sulvanite mineral Cu_{3}VS_{4}, and crystallizes in the cubic P \bar{4} 3m space group (No. 215), Z = 1, with unit cell parameters a = 5.5145(1) Å and V = 167.70(1) Å^{3}. The refinement of 14 instrumental and structural parameters converged to R_{p} = 4.4%, R_{wp} = 6.8%, R_{exp} = 5.5% and S = 1.2 for 4501 step intensities and 33 independent reflections.

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1 Acta Physica Polonica A

1 2011

1 Contreras J.

1 Delgado G.

1 Durán S.

1 Grima-Gallardo P.

1 Mora A.

1 Muñoz M.

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Structure Refinement of the Semiconducting Compound Cu_3TaS_4 from X-Ray Powder Diffraction Data