Powder Diffraction Study of AlBzPO-I



Powder X-ray diffraction data were collected on Stoe diffractomer as described in the manuscript text, over an angular range 5 < 2? < 60o. A final Rietveld refinement of the model against the X-ray data refined to Rwp = 0.133 and Rp = 0.100. The final fit, shown above, does show some evidence of slight misfit in the difference pattern for certain peaks. This may be due to disorder in the benzyl groups, which could not be modelled. The large low angle peak also shows some asymmetry in its shape that could not be modelled completely. The atomic positions for the proposed structure are given below. To retain stability in the refinement the bond distances and angles were restrained reasonably tightly to distances similar to those seen in AlBzPO-II and other aluminium phosphonates. The isotropic temperature factors were restrained to be equal for each element type. 


Al(OH)(O3PCH2C6H5)(H2O monoclinic P21/c, a = 14.985 (9), b = 7.066 (5), c = 9.613 (9), beta = 113.9 (1).

Bond distances were restrained to the following values, together with the applied ESDs. ESDs on individual atom positions are highly biased towards these weights. P-O; 1.510(1), Al-O 1.900(1), P-C 1.800(1), C-C 1.390(1).



             x     y      z    Uiso

P1        0.106  0.366 0.541  0.00442
Al1       0.004  0.122 0.246  0.00437
O1        0.092  0.359 0.689  0.00429
O2       -0.087  0.103 0.321  0.00479
O3        0.069  0.547 0.453  0.00766
O4        0.072  0.185 0.452  0.00840
O5       -0.034  0.373 0.189  0.00775
C20       0.234  0.381 0.585  0.00775
C21       0.357 -0.120 0.762  0.00775
C22       0.269  0.194 0.647  0.00775
C23       0.322  0.181 0.803  0.00775
C24       0.311 -0.135 0.601  0.00775
C25       0.370  0.019 0.872  0.00775
C26       0.261  0.038 0.544  0.00775
Zakowsky et al Supplementary Material     12