Database of Zeolite Structures
 
Framework Type PWW
Powder Diffraction Pattern for PST-22
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 =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: C 1 2/c 1   (# 15)   
  Cell parameters: a = 20.5123 Å b = 11.6805Å c = 10.9868 Å
    α = 90° β = 118.008° γ = 90 °
  Chemical Formula |H3.3(H2O)13.8| [Al3.3Si36.7O80]-PWW
  Refinement: X-ray synchrotron Rietveld refinement, RI=0.044, Rwp=0.094
  Reference: Jo, D., Park, G.T., Shin, J. and Hong, S.B.
Angew. Chem. Int. Ed., 57, 2199-2203 (2018)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.8394 0.6541 0.3679 1 1.02
  Si2
Si
0.7122 0.5747 0.4337 1 1.02
  Si3
Si
0.8269 0.5873 0.7506 1 1.02
  Si4
Si
0.9152 0.7506 0.6589 1 1.02
  Si5
Si
0.7286 0.3238 0.3671 1 1.02
  O1
O
0.7625 0.6297 0.3701 1 2.05
  O2
O
0.8602 0.5394 0.3066 1 2.05
  O3
O
0.9048 0.6805 0.5215 1 2.05
  O4
O
0.8321 0.7604 1.2682 1 2.05
  O5
O
0.7583 0.5757 0.6013 1 2.05
  O6
O
0.6383 0.6434 0.3846 1 2.05
  O7
O
0.6927 0.4435 0.3788 1 2.05
  O8
O
0.8939 0.6617 0.7522 1 2.05
  O9
O
0.8032 0.6514 0.854 1 2.05
  O10
O
0.5 0.2885 0.75 1 2.05
  O11
O
0.75 0.25 0.5 1 2.05
  Ow1
O
0.4793 0.4101 0.0857 0.927 6.3
  Ow2
O
0.4792 0.1955 0.1388 0.629 6.3


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)