Size effect of the guest cation on the AlO4 framework in aluminate sodalite-type oxides M8[Al12O24](SO4)2 (M   = Sr2+ and Ca2+) in the I43m phase

Sr8[Al12O24](SO4)2 (SAS) and Ca8[Al12O24](SO4)2 (CAS) are members of the aluminate sodalite-type oxides with the general chemical formula M8[Al12O24](XO4)2 (M2+ is the guest cation and XO42 − is the guest anion). To discuss the role of the guest cations (M2+ = Sr2+ and Ca2+) on the rotation of AlO4 in the oxygen tetrahedral framework in the I43m phase, the crystal structure parameters and the probability density function of the guest ions in SAS and CAS have been investigated via synchrotron radiation X-ray powder diffraction by considering Gram – Charlier expansions. The interatomic distances between the M2+ and O2 − ions evaluated from the maximum positions in the probability density distribution are almost equal to the sum of the ideal ionic radii of the M2+ and O2 − ions. This result suggests that the geometry of the AlO4 tetrahedral framework and the fluctuation of the guest ions are mainly caused by steric effects between the M2+ and O2 − ions.

Source: Acta Crystallographica Section B - March 1, 2021 Category: Chemistry Authors: Nakahira, Y. Kawamura, G. Wakamatsu, T. Terasaki, I. Taniguchi, H. Kuroiwa, Y. Moriyoshi, C. Tags: aluminate sodalite-type oxide structural phase transition probability density function (PDF) synchrotron radiation X-ray powder diffraction research papers Source Type: research