Database of Zeolite Structures
 
Framework Type FAU
Powder Diffraction Pattern for Li-LSX
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

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Crystal Data
  Space Group: F d -3   (# 203)   
  Cell parameters: a = 25.6957 Å b = 25.6957Å c = 25.6957 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Si96Al96O384]-FAU
  Refinement: X-ray and neutron Rietveld refinement, Rp = 0.057, Rwp = 0.069
  Comment: second origin choice in IT
  Reference: Feuerstein, M. and Lobo, R.F.
Chem. Mater., , 2197-2204 (1998)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
-0.048 0.1246 0.0376 1 1.5
  Al1
Al
-0.0511 0.0378 0.1224 1 1.5
  O1
O
-0.1045 0.0028 0.0972 1 2.13
  O2
O
0.0001 -0.0007 0.1533 1 2.13
  O3
O
-0.022 0.0724 0.0702 1 2.13
  O4
O
-0.0742 0.0812 0.1711 1 2.13
  Li1
Li
0.0466 0.0466 0.0466 0.978 4.58
  Li2
Li
0.2232 0.2232 0.2232 1.047 2.92
  Li3
Li
0.387 0.401 0.122 0.235 7.82


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