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)

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The synthesis, structure, and physicochemical characterization of two diamond-like semiconductors are reported. Both compounds display second harmonic generation, bandgaps around 2 eV and wide windows of optical transparency in the infrared.