Database of Zeolite Structures
 
Framework Type AFT
Powder Diffraction Pattern for AlPO-52, Calcined, Rehydrated
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: P -3 1 c   (# 163)   
  Cell parameters: a = 13.715 Å b = 13.715Å c = 29.676 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula [Al36P36O144]-AFT
  Refinement: X-ray Rietveld refinement, Rexp=0.130, Rwp=0.197, Rp=0.173
  Reference: McGuire, N.K., Bateman, C.A., Blackwell, C.S., Wilson, S.T. and Kirchner, R.M.
Zeolites, 15, 460-469 (1995)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al1
Al
0.231 0 0.198 1 1.97
  Al2
Al
0.341 0.445 0.469 1 1.97
  Al3
Al
0.435 0.326 0.635 1 1.97
  P1
P
0.225 0.223 0.202 1 1.97
  P2
P
0.339 0.448 0.368 1 1.97
  P3
P
0.435 0.329 0.534 1 1.97
  O1
O
0.267 0.007 0.253 1 1.97
  O2
O
0.234 0.125 0.182 1 1.97
  O3
O
0.097 -0.103 0.195 1 1.97
  O4
O
0.317 -0.026 0.163 1 1.97
  O5
O
0.344 0.413 0.414 1 1.97
  O6
O
0.362 0.354 0.503 1 1.97
  O7
O
0.445 0.581 0.477 1 1.97
  O8
O
0.223 0.453 0.487 1 1.97
  O9
O
0.302 0.323 0.17 1 1.97
  O10
O
0.472 0.224 0.648 1 1.97
  O11
O
0.55 0.452 0.651 1 1.97
  O12
O
0.394 0.318 0.58 1 1.97


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