Journal of Physical Chemistry B, Vol.106, No.5, 1110-1117, 2002
Location of fluoride counterion in as-synthesized silicalite-1 by single crystal X-ray diffraction
This paper presents results from single-crystal X-ray diffraction at room temperature on as-synthesized tetrapropylammonium fluoride silicalite. The fluoride counteranion lies in a [4(1)5(2)6(2)] cage on a general position at an interacting distance from a silicon framework atom (Si-F = 1.915(3) Angstrom). This silicon atom is close to the center of a slightly distorted trigonal bypyramid consisting of four oxygen framework atoms and a fluoride anion. The Si-O apical bond distance (1.667(2) Angstrom) is clearly longer than tile Si-O basal bond distances (1.62 +/- 0.01 Angstrom). The occluded TPA(+) cation is described using a disordered model at the channels intersection.