Database of Zeolite Structures
 
Framework Type AFI
Powder Diffraction Pattern for Tetrapropylammonium Fluoride AlPO-5
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

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Crystal Data
  Space Group: P 6 c c   (# 184)   
  Cell parameters: a = 13.74 Å b = 13.74Å c = 8.474 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula [Al12P12O48]-AFI
  Refinement: X-ray single crystal refinement, Rw=0.042
  Reference: Qiu, S., Pang, W., Kessler, H. and Guth, J.L.
Zeolites, 9, 440-444 (1989)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  P1
P
0.4529 0.3281 0.053 1 2.25
  AL1
Al
0.4571 0.3382 0.425 1 1.89
  O1
O
0.4214 0.209 0.008 1 4.18
  O2
O
0.455 0.3299 0.251 1 5.33
  O3
O
0.3658 0.3597 0.004 1 4.11
  O4
O
0.5742 0.4175 0.007 1 5.03
  C1
C
0.104 0.041 0.666 0.1667 3.95
  C2
C
0.125 0.979 0.75 0.1667 3.95
  C3
C
0.104 0.979 0.416 0.1667 3.95
  C4
C
0 0.895 0.5 0.1667 3.95
  C5
C
0.041 0.895 0.359 0.1667 3.95
  C6
C
0.082 0.957 0.221 0.1667 3.95
  N1
N
0 0 0.543 0.5 3.95
  F1
F
0.5 0.5 0.317 0.1667 3.95


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