Molecule cage for polymeric structures
The molecule cage, if activated, stops generation of atoms during the search for
neighbouring atoms behind selected "walls". The most useful application is not
for (organic) molecules but for inorganic polymeric networks, e.g. for the
Si-O-network in analcime (Sodium tecto-hexaoxoalumodisilicate hydrate, NaAlSi2O6
x H2O) [2]. With a cage of the unit cell's size, the Si and O atoms
outside the unit cell will be generated but not serve as starting point for
other O and Si neighbours. These neighbours are rather intimated by so-called
broken-off bonds.
[2] ICSD Collection Code 2930:
Name: Sodium tecto-hexaoxoalumodisilicate hydrate
Formula: Na (Al Si2 O6) (H2 O)
Author(s): Ferraris G, Jones D W, Yerkess J
Title: A neutron-diffraction study of the crystal structure of analcime, Na Al
Si2 O6 H2 O
Journal: ZEKGA 135 (1972), pp. 240 - 252
Mineral name: Analcime
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