TY - JOUR
T1 - Bifurcated CN group in hexacyanometallates, the case of Cd 2[Fe(CN)6]. Structure determination from a combination of RDF and direct methods
AU - Gómez, A.
AU - Rodríguez-Hernández, J.
AU - Kycia, S.
AU - Reguera, E.
N1 - Funding Information:
The authors thank Dr. L. Núñez for the ferrocyanic acid preparation. The help of Dr. J. Balmaseda for recording the TG curve is also acknowledged. Partial support from CITMA PNCIT-IBMFQC-021/04 and CONACyT SEP-2004-C01-47070 projects is also acknowledged.
PY - 2007
Y1 - 2007
N2 - The crystal structure of anhydrous cadmium hexacyanoferrate (II), Cd 2[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.
AB - The crystal structure of anhydrous cadmium hexacyanoferrate (II), Cd 2[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.
KW - Coordination
KW - Crystal structure
KW - Molecular magnets
KW - Prussian blue analogues
KW - Radial distribution function
UR - http://www.scopus.com/inward/record.url?scp=34548051094&partnerID=8YFLogxK
U2 - 10.1524/zpch.2007.221.8.1049
DO - 10.1524/zpch.2007.221.8.1049
M3 - Artículo
SN - 0942-9352
VL - 221
SP - 1048
EP - 1060
JO - Zeitschrift fur Physikalische Chemie
JF - Zeitschrift fur Physikalische Chemie
IS - 8
ER -