Crystal structure of CuFeInSe3from X-ray powder diffraction data

✍ Scribed by Mora, Asiloé J. ;Delgado, Gerzon E. ;Grima-Gallardo, Pedro

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 245 KB
• Volume: 204
• Category: Article
• ISSN: 0031-8965
• DOI: 10.1002/pssa.200622395

✦ Synopsis

Abstract

The crystal structure of the adamantane compound CuFeInSe~3~, belonging to the system (CuInSe~2~)~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 CuInSe~2.3~ 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) Å^3^ led to R~p~ = 8.0%, R~wp~ = 9.6%, R~exp~ = 6.2% and χ^2^ = 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)