Database of Zeolite Structures
 
Framework Type SOD
Powder Diffraction Pattern for Sodalite Octahydrate
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: P -4 3 n   (# 218)   
  Cell parameters: a = 8.848 Å b = 8.848Å c = 8.848 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Al6Si6O24]-SOD
  Refinement: X-ray Rietveld refinement, Rwp=0.091, RF=0.047
  Reference: Felsche, J., Luger, S. and Baerlocher, Ch.
Zeolites, 6, 367-372 (1986)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  NA
Na
0.1504 0.1504 0.1504 0.75 3.71
  SI1
Si
0.25 0 0.5 1 0.79
  AL1
Al
0.25 0.5 0 1 1.18
  O1
O
0.1366 0.4338 0.149 1 1.5
  H2O
O2-(H2O)
0.3753 0.3753 0.3753 1 3.08


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