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A. Gomez, J. Rodriguez-Hernandez, S. Kycia, E. Reguera
Bifurcated CN Group in Hexacyanometallates, the Case of Cd2[Fe(CN)6]. Structure Determination from a Combination of RDF and Direct Methods
Keywords: Prussian Blue Analogues, Molecular Magnets, Coordination, Crystal structure, Radial Distribution Function
The crystal structure of anhydrous cadmium hexacyanoferrate (II), Cd2[Fe(CN)6], has been solved from powder diffraction data using information extracted from low resolution radial distribution function. Such anhydrous solid is obtained by soft heating of its parent octahydrate. The radial distribution function proves to be useful for observing changes in heavy atoms interatomic distances in the structure during phase transition related to the material dehydration process. These distances were then used for guessing the heavy atom positions from the direct methods results. Cd2[Fe(CN)6] crystallizes in the hexagonal system, space group P-3 (147) and cell parameters: a = 6.32046(5) and c = 6.33786(10)Å. The structure was refined to final agreement factors of Rwp = 6.26% and S = 1.99. The proposed structural model is supported by the obtained information from Mössbauer, IR and Raman spectra.
Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag
Print ISSN: 0942-9352
Volume: 221, 08/2007
Pages: 1049 - 1060