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Crystal structure and the 57Fe Mossbauer spectrum of synthetic (Ca1.53Na0.47)(Mg0.52Fe3+0.49)Si1.99O7-melilite have been investigated to confirm the location of Fe3+ at the T1 site, and to evaluate the effect of an incommensurate structure on 57Fe Mossbauer hyperfine parameters. A conventional Rietveld refinement with occupancies of Ca(W), Na(W), Mg(T1), Fe3+(T1) and Si(T2) fixed to 0.765, 0.235, 0.515, 0.485 and 2.00, respectively, converged well with an Rwp (R-weighted pattern) of 13.14% and a goodness-of-fit of 1.337, indicating exclusive Fe3+ distribution at the T1 site. However, the Mossbauer spectrum consists of two doublets with an isomer shift of 0.19 mm/s and quadrupole splitting of 0.75 and 1.04 mm/s, which can be attributed to Fe3+ at the T1 site. There are two sorts of T1 site with distinguishable distortion in the synthetic Na-Fe3+-melilite, which might be attributed to the existence of an incommensurate phase at room temperature.

journal of mineralogical and petrological sciences

Distribution of Fe&lt;sup&gt;3+&lt;/sup&gt; in a synthetic (Ca,Na)&lt;sub&gt;2&lt;/sub&gt;(Mg,Fe&lt;sup&gt;3+&lt;/sup&gt;)Si&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;7&lt;/sub&gt;-melilite: &lt;sup&gt;57&lt;/sup&gt;Fe M&amp;ouml;ssbauer and X-ray Rietveld studies