Abstract

DELGADO, G.E.; RINCON, C.  and  MARROQUIN, G.. On the crystal structure of the ordered vacancy compound Cu3In5◻Te9. Rev. mex. fis. [online]. 2019, vol.65, n.4, pp.360-364.  Epub May 06, 2020. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.65.360.

The crystal structure of the ordered vacancy compound (OVC) Cu3In5◻Te9 was analyzed using powder X-ray diffraction data. Several structural models were derived from the structure of the Cu-poor Cu-In-Se compound β-Cu0.39In1.2Se2 by permuting the cations in the available site positions. The refinement of the best model by the Rietveld method in the tetragonal space group P42c (N° 112), with unit cell parameters a = 6.1852(2) Å, c = 12.3633(9) Å, V = 472.98(4) Å3, led to Rp = 7.1 %, Rwp = 8.5 %, Rexp = 6.4 %, S = 1.3 for 162 independent reflections. This model has the following Wyckoff site atomic distribution: Cu1 in 2e (0,0,0); In1 in 2f (1/2,1/2,0), In2 in 2d (0,1/2,1/4); Cu2-In3 in 2b (1/2,0,1/4); ◻ in 2a (0,0,1/4); Te in 8n (x, y, z).

Keywords : Semiconductors; ordered vacancy compound; crystal structure; X-ray powder diffraction; Rietveld refinement; CuInTe₂; 61.05.cp; 61.50.Nw; 61.66.Fn; 61.40.b.

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