A computer model for the cubic sodalite structure |
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| Authors: | D Taylor C M B Henderson |
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| Institution: | 1. 15 Leigh Road, Congleton, CW12 2EG, Cheshire, England
2. Department of Geology, The University, M13 9PL, Manchester, England
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| Abstract: | A computer model for cubic sodalite structures, general formula M 8(T 12O24)X 2 where M, X and T are the cavity cation and anion and framework cation respectively, has been devised. It has been used to determine the effect of changing cavity cation and anion radii on the cell edge, tilt angle of the tetrahedra and T-O-T angle for the following sodalite frameworks: (Al6Si6O24)6?, (Be6Si6O24)12?, (Al12O24)12?, and (B12O24)12?. After fixing the T-O distance(s), the cavity cation-framework oxygen distance and taking a value of 1.4 Å for the radius of oxygen the model was used to calculate atomic coordinates and interatomic distances and angles for selected aluminosilicate-sodalites. The structure calculated for Na8(Al6Si6O24)Cl2 agrees closely with that determined for natural sodalite (Löns and Schulz, 1967). The model is also applied to the estimation of the effective radii of the tetrahedrally-coordinated cavity anions which can be accommodated in natural and synthetic sodalites: OH? 1.48–1.51, Cl? 1.78, Br? 1.93, I? 2.14–2.17, SO 4 2? 2.37–2.57, MoO 4 2? 2.70 and WO 4 2? 2.79 Å. |
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