Database of Zeolite Structures
 
Framework Type ATO
Powder Diffraction Pattern for Di-n-propylamine SAPO-31
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 = 20.839 Å b = 20.839Å c = 5.041 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula [Al18Si2P16O72]-ATO
  Refinement: X-ray single crystal refinement, RwF=0.018, RF=0.051
  Comment: hexagonal setting
  Reference: Baur, W.H., Joswig, W., Kassner, D. and Kornatowski, J.
Acta Crystallogr., B50, 290-294 (1994)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al
Al
0.61736 0.08455 0.0381 0.984 1.89
  P
P
0.47126 0.08774 0.1138 0.926 1.31
  O1
O
0.55134 0.10711 0.1317 1 3
  O2
O
0.4239 0.00893 0.0133 1 3.32
  O3
O
0.44586 0.09533 0.388 1 3.32
  O4
O
0.46468 0.14061 0.9208 1 3.32
  C1
C
0.046 0.013 0.111 0.46 15.79
  C2
C
0.064 0.029 0.388 0.25 15.79
  C3
C
0 0 0.3 0.33 15.79


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