A numerical analysis of zeolite structures. II. The valence distribution within zeolite structres and the oxygen coordination

Nora Engel
1989
For zeolites, the charge distribution within the structure is important, and in order to establish a measure of this distribution, we consider the cationic valences surrounding each oxygen atom. These are expressed by the sum of the cationic bond strengths around the O atoms with the specified coordinations, discussed in a preceding paper. New parameters expressing the relative excess or deficiency in the sum of the cationic bond strengths to oxygen compared to 2 valence units are defined. They
more » ... are related to the so-called "identifiers for the coordination of O atoms", which were defined in a preceding paper, by an analysis which follows the ßowr's exfenctetf e/ecrros/ar/c va/ence rw/e. A relation between cationic valences and the O coordinations is thus established for the O atoms coordinated to Al atoms or cavity cations. Following a scheme for possible charge transfer within zeolite structures, limiting conditions for a ".Vr«c/«ra/" compost/ton of these minerals are deduced. Thus, for structures of Si and Al-bearing zeolites, there are, at least, on average, two O atoms, whose sum of the bond strengths is below 2 valence units, which, linked to the Al atoms, from part of these O tetrahedra; there are further, per Al atom, between 1 and 4 water molecules which belong to the cavity cations polyhedra; finally, a limit between zeolites with a/ow watercon/enr and zeolites with a /ttg/t water content is drawn in terms of the O coordinations.
doi:10.5169/seals-740089 fatcat:zx4tyxcg25cfnawamggcfsles4