Determination of Fe3+ sites in a NaFeSi2O6 glass by neutron diffraction with isotopic substitution coupled with numerical simulation
Determination of Fe3+ sites in a NaFeSi2O6 glass by neutron diffraction with isotopic substitution coupled with numerical simulation
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通过同位素取代中子衍射结合数值模拟测定 NaFeSi2O6 玻璃中的 Fe3 位点
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
B. Beuneu
中科院分区：
文献类型：
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作者：
C. Weigel;L. Cormier;L. Galoisy;G. Calas;D. Bowron;B. Beuneu
采用中子衍射中的同位素替代结合经验势结构精化模拟方法研究了NaFeSi_2O_6玻璃中Fe ~（3+）和Fe ~（2+）的位置。这项研究揭示了两个人口的Fe 3+网站的存在。95%的Fe ~（3+）位于四面体位置（dFe ~（3+）-O=1.866±0.001A），其余三价铁和二价铁（约占总Fe的20%）为五配位。
Isotopic substitution in neutron diffraction combined with empirical potential structure refinement simulations has been employed to probe the sites occupied by Fe3+ and Fe2+ in a NaFeSi2O6 glass. This study reveals the presence of two populations of Fe3+ sites. 95% of Fe3+ is in tetrahedral sites (dFe3+–O=1.866±0.001A), as the remainder ferric iron and ferrous iron (∼20% of total Fe) are five coordinated.