Resumen de On the crystal structure of the ordered vacancy compound Cu_(3)In_(5)□Te_(9)
Gerzon E. Delgado, C. Rincón, Gustavo Marroquín
The crystal structure of the ordered vacancy compound (OVC) Cu_(3)In_(5)□Te_(9) 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-Cu_(0.39)In_(1.2)Se_(2) by permuting the cations in the available site positions. The refinement of the best model by the Rietveld method in the tetragonal space group P¯42c (N◦ 112), with unit cell parameters a = 6.1852(2) Å, c = 12.3633(9) Å, V = 472.98(4) Å^(3) , led to R_(p) = 7.1 %, R_(wp) = 8.5 %, R_(exp) = 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).
