Database of Zeolite Structures
 
Framework Type CHA
Powder Diffraction Pattern for Methylbutylamine SAPO-47
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: R -3   (# 148)   
  Cell parameters: a = 9.3834 Å b = 9.3834Å c = 9.3834 Å
    α = 94.085° β = 94.085° γ = 94.085 °
  Chemical Formula [Al18Si4.2P13.8O72]-CHA
  Refinement: X-ray single crystal refinement, Rw=0.068
  Comment: rhombohedral setting
  Reference: Pluth, J.J. and Smith, J.V.
J. Phys. Chem., 93, 6516-6520 (1989)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  AL
Al
0.09888 0.33196 0.8751 0.912 1.2
  P1
P
0.33245 0.10847 0.87466 0.895 1.176
  O1
O
0.258 -0.2704 -0.0127 1 2.763
  O2
O
0.1519 -0.1445 0.4911 1 2.424
  O3
O
0.2542 0.246 0.8876 1 2.779
  O4
O
0.0291 0.0104 0.3178 1 3.008
  C1
C
-0.132 0.524 0.5 0.344 17.92
  C2
C
0.112 0.492 0.44 0.344 31.9
  C3
C
0.189 0.353 0.424 0.344 31.9
  C4
C
0.334 0.382 0.359 0.344 31.9
  C5
C
0.449 0.303 0.439 0.344 31.9
  N1
N
0.009 0.48 0.551 0.344 17.92


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