Database of Zeolite Structures
 
Framework Type PWO
Powder Diffraction Pattern for PST-21
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/c 1   (# 14)   
  Cell parameters: a = 9.1017 Å b = 11.7322Å c = 10.9595 Å
    α = 90° β = 93.2282° γ = 90 °
  Chemical Formula |H1.8(H2O)6.9 | [Al1.8Si18.2O40]-PWO
  Refinement: X-ray synchrotron Rietveld refinement, RF=0.053, Rwp=0.068
  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
0.1615 0.403 0.2228 1 2.14
  Si2
Si
0.0853 0.8288 0.4682 1 2.14
  Si3
Si
0.1441 0.1651 0.3245 1 2.14
  Si4
Si
0.3236 0.4872 0.0038 1 2.14
  Si5
Si
0.0459 0.582 0.391 1 2.14
  O1
O
0.1576 0.5164 0.3057 1 2.9
  O2
O
0.0041 0.3849 0.1487 1 2.9
  O3
O
0.2007 0.2949 0.3105 1 2.9
  O4
O
0.2891 0.4203 0.1277 1 2.9
  O5
O
0.7571 0.3905 0.005 1 2.9
  O6
O
0.0037 0.1604 0.4084 1 2.9
  O7
O
0.1247 0.6969 0.4428 1 2.9
  O8
O
0.2758 0.0878 0.3845 1 2.9
  O9
O
0.102 0.1136 0.1902 1 2.9
  O10
O
0.5 0 0.5 1 2.9
  O11
O
0 0 0 1 2.9
  Ow1
O
0.515 0.179 0.1657 0.421 4.66
  Ow2
O
0.7637 0.2554 0.3149 0.388 4.66
  Ow3
O
0.435 1.0352 0.0689 0.411 4.66
  Ow4
O
0.4428 0.8559 0.1602 0.5 4.66