Crystal structure of CuFe2InSe4 from X-ray powder diffraction

The crystal structure of the semiconductor compound CuFe2InSe4 was analyzed using X-ray powder diffraction data. The powder pattern refined by the Rietveld method was composed of 86.6% of the principal phase CuFe2InSe4 and 13.4% of the binary phase FeSe. CuFe2InSe4 crystallizes in the tetragonal space group I4¯2m (no. 121), Z = 2, with unit cell parameters a = 5.7694(3) Å, c = 11.495(1) Å, V = 382.62(4) Å3. FeSe crystallizes in the tetragonal space group P4/nmm (no. 129), Z = 2, and a = 3.784(1) Å, c = 5.502(2) Å, V = 78.78(4) Å3. The refinement of 28 instrumental and structural parameters led to Rp = 8.2%, Rwp = 10.7%, Rexp = 6.7% and S = 1.7; RB = 9.9% (CuFe2InSe4), RB = 8.8% (FeSe) for 76 and 36 independent reflections, respectively.