Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1623642 | Journal of Alloys and Compounds | 2009 | 6 Pages |
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 θâ²0=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 O2â ion; (ii) the neighboring [SiF6]2â octahedral clusters lead to a deflection of the H2O molecules towards them. The deviation angle Îθ0 = â0.1998° is reported for the first time. Furthermore, the local structure of NiSiF6·6H2O crystal has been determined at 4.2 and 77 K.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
Huai-Qian Wang, Xiao-Yu Kuang, Hui-Fang Li, Ai-Jie Mao,