Database of Zeolite Structures
 
Framework Type SFF
Powder Diffraction Pattern for SSZ-44, Calcined
Input Parameters
  Wavelength:  or
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    peak closest to °2θ
    reflection (hkl)
       scaled to
  Intensity axis:
     
Peak shape
  Pseudo-Voigt: (1-n)Gaussian + n Lorentzian
  FWHM = sqrt (U + V tan θ + W tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
       set UVW at: U =   V =   W =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: P 1 21/m 1   (# 11)   
  Cell parameters: a = 11.4853 Å b = 21.9458Å c = 7.3881 Å
    α = 90° β = 94.702° γ = 90 °
  Chemical Formula [Si32O64]-SFF
  Refinement: X-ray Rietveld refinement, Rp = 0.0892, Rwp = 0.1058
  Comment: unique axis b, cell choice 1
  Reference: Wagner, P., Zones, S.I., Davis, M.E. and Medrud, R.C.
Angew. Chem. Int. Ed., 38, 1269-1272 (1999)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.27227 0.97791 0.93601 1 0.01
  Si2
Si
0.13548 0.6293 0.10193 1 0.01
  Si3
Si
0.23886 0.67904 0.47825 1 1.12
  Si4
Si
0.39323 0.5689 0.59794 1 0.15
  Si5
Si
0.03652 0.68184 0.74254 1 1.27
  Si6
Si
0.05149 0.04087 0.76211 1 0.91
  Si7
Si
0.11053 0.06798 0.36508 1 0.01
  Si8
Si
0.35948 0.02838 0.29204 1 0.31
  O1
O
0.22578 0.91806 0.02742 1 0.87
  O2
O
0.32885 0.96241 0.75474 1 2.61
  O3
O
0.36382 0.01059 0.08089 1 2.88
  O4
O
0.16115 0.02349 0.89856 1 1.28
  O5
O
0.02146 0.59436 0.15514 1 0.01
  O6
O
0.19913 0.6636 0.27348 1 0.77
  O7
O
0.09682 0.67737 0.94529 1 3.58
  O8
O
0.27877 0.75 0.49498 1 1.01
  O9
O
0.34544 0.63729 0.55819 1 2.04
  O10
O
0.13244 0.66902 0.60239 1 1.72
  O11
O
0.36967 0.53179 0.41218 1 0.69
  O12
O
0.53084 0.57271 0.65389 1 1.53
  O13
O
0.93509 0.63319 0.70903 1 2.04
  O14
O
0.98407 0.75 0.71105 1 2.39
  O15
O
0.96479 0.98471 0.7338 1 1.16
  O16
O
0.09791 0.06329 0.57827 1 0.69
  O17
O
0.24371 0.06267 0.32726 1 2.88