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Crystal structure of CuFeInSe 3 from X‐ray powder diffraction data
Author(s) -
Mora Asiloé J.,
Delgado Gerzon E.,
GrimaGallardo Pedro
Publication year - 2007
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200622395
Subject(s) - crystallography , tetragonal crystal system , crystal structure , chemistry , powder diffraction , diffraction , rietveld refinement , x ray , physics , optics , quantum mechanics
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)