화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.104, No.17, 4074-4079, 2000
Ordered distribution of aluminum atoms in a gmelinite framework
The distribution of Al atoms in the gmelinite framework was examined for three models: (1) the conventional unit cell with no assumption of space group; (2) the conventional unit cell with an assumption of a 3-fold axis at the center of main channels, and (3) the super lattice composed of three unit cells with a 3-fold axis at the center of main channels. The final structural models for the ordered Al distribution in the gmelinite framework is based on model 1, with the noncentrosymmetric space group P2, which is much lower than the conventional space group P6(3)/mmc. The estimated Si-29 NMR spectrum from the ordered distribution was in excellent agreement with the observed spectrum. The spectrum derived from model 2 was unsuitable to fit the observed spectrum. The spectrum from model 3 resembles the observed spectrum, but the agreement is not as close as between model 1 and the observed spectrum. These results suggest that the configuration derived from model 1 is the most suitable as the ordered Al distribution of gmelinite framework.