Crystal structure of CuFeInSe₃ from X‐ray powder diffraction data

Abstract

The crystal structure of the adamantane compound CuFeInSe3, belonging to the system (CuInSe2)1–x (FeSe)x with x = 0.5, was analyzed using X‐ray powder diffraction data. Several model structures were derived from the structure of the selenium rich phase CuInSe2.3 by permuting the cations in the available Wyckoff positions. The refinement of the best model by the Rietveld method in the tetragonal space group P$ \bar 4 $2c (Nº 112), Z = 1, with unit cell parameters a = 5.7762(2) Å, c = 11.5982(7) Å and V = 386.97(3) Å3 led to Rp = 8.0%, Rwp = 9.6%, Rexp = 6.2% and χ2 = 1.7 for 134 independent reflections. The model that best fitted the diffraction data has the following atomic distribution: Cu in Wyckoff site 2f; Fe in Wyckoff site 2d; In in Wyckoff site 2b and 1/3Cu, 1/3Fe, 1/3In in Wyckoff site 2f; Se in Wyckoff site 8n. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Synthesis and Crystal Structure of Three New Quaternary Compounds in the system Cu-Mn-III-Se3 (III = Al, Ga, In)

“…2 where a comparison is made between the chalcopyrite Cu-IIISe 2 I42d structure and the P42c structure of Cu-Mn-III-Se 3 (III= Al, Ga, In). Therefore, in the quaternary structures, the introduction of an additional cation (Mn) produces an effect of "dilution" of this cation in the chalcopyrite structure leaving the cell volume almost unchanged 6 . Table 5 show a comparison between the unit cell parameters and the bond distances for the three phases of both families of compounds.…”

“…These materials crystallize with tetragonal symmetry in the space group I4 2d (N°122), and the addition of a Fe-Se binary compound produces alloys of the type (Cu-IIISe 2 ) 1-x (FeSe) x 2 . Some previous results on the formation, structural characterization, thermal and magnetic properties on these alloys with compositions Cu-Fe-III-Se 3 (x = ½), Cu-Fe 2 -III-Se 4 (x = ⅔) and Cu 2 -Fe-III-Se 5 (x = ⅓) have been reported [3][4][5][6][7][8][9][10][11][12][13][14][15] . All these phases fulfill the rules of formation of adamantane compounds 2 and belong to the normal semiconductor compound families of the third, fourth and fifth-order derivatives of the II-VI binary semiconductors, respectively 16 .…”

Preparation and crystal structure characterization of CuNiGaSe3 and CuNiInSe3 quaternary compounds

“…All the possible phases fulfill the rules for the formation of adamantane compounds (Parthé 1995) giving materials with semiconductor behaviour, which belong to the compound families derivatives of the II-VI binary (Delgado 1998). Recently, it has been shown that when x = 1/2, the formation of alloys with composition I-II-III-VI 3 are obtained (Grima-Gallardo and Ruiz 1999;Grima-Gallardo et al 2001a, b;Mora et al 2007). In a recent work carried out on the CuFeInSe 3 material (Mora et al 2007), it was found that this compound crystallizes in a primitive tetragonal structure with space group P4 -2c.…”

Structural Characterization of Two New Quaternary Chalcogenides: CuCo2InTe4 and CuNi2InTe4

“…Structural studies carried out on some members of this family indicate that they crystallize in a sphalerite derivative structure (stannite) with tetragonal space group I 4 2m (No. 121) 11 , or in a wurtzite derivative structure (wurtzite- In recent years, it has been of interest to carry out a systematic study of the crystal structure of quaternary diamond-like families [13][14][15][16][23][24][25][26] . Hence, in this work we report the X-ray powder diffraction analysis and crystal structure of the quaternary compounds CuCo 2 InTe 4 and CuNi 2 InTe 4 , two new members of the I-II 2 -III-VI 4 family, which crystallize with a stannite structure.…”