Database of Zeolite Structures
 
Framework Type FAU
Powder Diffraction Pattern for Faujasite
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: F d -3 m   (# 227)   
  Cell parameters: a = 24.74 Å b = 24.74Å c = 24.74 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(Ca,Mg,Na2)29 (H2O)240 | [Al58Si134O384]-FAU
  Refinement: X-ray single crystal refinement, R=0.13
  Comment: second origin choice in IT
  Reference: Baur, W.H.
Am. Mineral., 49, 697-704 (1964)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA1
Na
0.0699 0.0699 0.0699 0.162 2.6
  CA1
Ca
0.0699 0.0699 0.0699 0.078 2.6
  SI1
Si
0.12544 0.94655 0.03626 0.7 1.2
  AL1
Al
0.12544 0.94655 0.03626 0.3 1.2
  O1
O
0.1742 0.1742 0.968 1 2.8
  O2
O
0.1773 0.1773 0.3232 1 2.5
  O3
O
0.2527 0.2527 0.1435 1 2.5
  O4
O
0.1053 0.8947 0 1 2.8
  H2O1
O2-(H2O)
0.1673 0.1673 0.1673 0.42 3.2
  H2O2
O2-(H2O)
0.272 0.272 0.272 0.42 3.9