ACTA

Structure Refinement of the Semiconducting Compound Cu₃TaS₄ from X-Ray Powder Diffraction Data

G.E. Delgado^a, J.E. Contreras^a, A.J. Mora^a, S. Durán^b, M. Mu noz^b and P. Grima-Gallardo^b
^aLaboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
^bCentro de Estudios de Semiconductores, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela

Received: October 5, 2010; In final form: April 1, 2011

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The ternary compound Cu₃TaS₄ 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 Cu₃VS₄, 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) Å³. 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.

DOI: 10.12693/APhysPolA.120.468
PACS numbers: 61.50.Nw, 61.66.Fn