Article ID Journal Published Year Pages File Type
1623642 Journal of Alloys and Compounds 2009 6 Pages PDF
Abstract
The local structure for NiSiF6·6H2O crystal has been investigated by diagonalizing the complete energy matrices. By simulating the EPR and optical spectra, the local structure parameter θ0 = 54.8901° is determined at room temperature and is different from θ′0=55.0899° obtained by X-ray diffraction experiment, suggesting that: (i) the H+ ions lead to a deviation of the equivalent position of effective charge of H2O molecule from O2− ion; (ii) the neighboring [SiF6]2− octahedral clusters lead to a deflection of the H2O molecules towards them. The deviation angle Δθ0 = −0.1998° is reported for the first time. Furthermore, the local structure of NiSiF6·6H2O crystal has been determined at 4.2 and 77 K.
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Physical Sciences and Engineering Materials Science Metals and Alloys
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