Research uses one-electron multiple scattering to understand calcium distribution in pyroxenes, implying insights into mineral structures.
One-electron multiple scattering calculations have been used to determine the calcium local enviroment in three pyroxenes (diopside, intermediate ordered omphacite, and jadeite-rich disordered omphacite) starting from their crystal structure data. The calculated Ca K-edge spectra agree well with the experimental X-ray absorption XANES spectra. The overall comparison of theory and experiment supports the model that in omphacite Ca distributes over two inequivalent sites, one with the same geometry as the Ca site in diopside, and the second one with that of Na in jadeite. The comparison of the measured XANES spectra with ab-initio calculated ones allows the achievement of full understanding of experimentally observed features and from them the crystal-chemical behaviour of individual cations present in a mineral structure is also determined.
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A et al. (1994) studied this question.
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