Database of Zeolite Structures
 
Framework Type CHA
Powder Diffraction Pattern for Chabazite
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: R -3 m   (# 166)   
  Cell parameters: a = 9.459 Å b = 9.459Å c = 9.459 Å
    α = 94.07° β = 94.07° γ = 94.07 °
  Chemical Formula [Al11.4Si24.6O72]-CHA
  Refinement: X-ray single crystal refinement, R=0.05
  Comment: rhombohedral setting
  Reference: Calligaris, M., Nardin, G. and Randaccio, L.
Zeolites, 3, 205-208 (1983)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  K1
K
0.2222 0.2222 0.2222 0.97 2.075
  K2
K
0.5611 0.5611 0.2506 0.15 9.017
  K3
K
0.5255 0.5255 0.1064 0.22 9.96
  SI1
Si
0.1033 0.3331 0.8743 0.68 0.89
  AL1
Al
0.1033 0.3331 0.8743 0.32 0.89
  O1
O
0.2665 -0.2665 0 1 2.375
  O2
O
0.1506 -0.1506 0.5 1 2.076
  O3
O
0.2503 0.2503 0.893 1 2.216
  O4
O
0.0204 0.0204 0.3193 1 2.213
  H2O1
O2-(H2O)
0 0.5 0.5 0.61 12.633
  H2O2
O2-(H2O)
0.7387 0.7387 0.4784 0.77 8.133
  H2O3
O2-(H2O)
0.4469 0.4469 0.226 0.13 12.633