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A molecular dynamics study of the behavior of sodium in low albite

¹ Dipartimento di Scienze della Terra, Università di Ferrara, C.so Ercole I d’Este 32, 44100 Ferrara, Italy
² Dipartimento di Scienze Chimiche, Fisiche e Matematiche, Università dell’Insubria, Via Lucini 3, 22100 Como, Italy

Correspondence: ^* E-mail: alb{at}dns.unife.it

The structural features of albite (atomic coordinates and distances, thermal displacements) at 25 and 1040 °C, obtained by Molecular Dynamic simulations following the Car-Parrinello approach, were favorably compared with those obtained by single-crystal diffraction experiments. Starting from this basis, it was shown that the marked anisotropy of electron density distribution about the positions of the sodium atoms is due to a time average of highly anisotropic thermal vibrations, and not to a space average of multiple positions occupied by Na. Although the large displacement of Na from its center of gravity results in great variations over time of the individual Na-O distances of the sodium coordination polyhedron, the average distance remains approximately constant, reaching its minimum variation when the 9 nearest O atoms are considered, thus supporting a true 9-coordination of sodium.

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