Database of Zeolite Structures
 
Framework Type AFO
Powder Diffraction Pattern for AlPO-41, Calcined
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: P 1 1 21   (# 63)   
  Cell parameters: a = 9.7179 Å b = 13.7915Å c = 8.3591 Å
    α = 90° β = 90° γ = 110.6 °
  Refinement: X-ray Rietveld refinement, Rexp=0.023, Rwp=0.164, RF=0.074, RI=0.111
  Comment: unique axis c
  Reference: Kirchner, R.M. and Bennett, J.M.
Zeolites, 14, 523-528 (1994)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Al1
Al
0.562 0.122 0.638 1 1.97
  Al2
Al
0.852 0.278 0.124 1 1.97
  Al3
Al
0.725 0.443 0.627 1 1.97
  Al4
Al
0.826 0.666 0.142 1 1.97
  Al5
Al
0.58 0.743 0.672 1 1.97
  P1
P
0.548 0.096 0.022 1 1.97
  P2
P
0.859 0.284 0.499 1 1.97
  P3
P
0.713 0.44 0.008 1 1.97
  P4
P
0.828 0.671 0.518 1 1.97
  P5
P
0.561 0.716 0.016 1 1.97
  O1
O
0.449 0.138 0.146 1 3
  O2
O
0.543 0.127 0.839 1 3
  O3
O
0.708 0.156 0.042 1 3
  O4
O
0.518 0.976 0.048 1 3
  O5
O
0.835 0.385 0.548 1 3
  O6
O
-0.006 0.294 0.559 1 3
  O7
O
0.743 0.158 0.549 1 3
  O8
O
0.855 0.258 0.313 1 3
  O9
O
0.825 0.393 0.057 1 3
  O10
O
0.752 0.551 0.11 1 3
  O11
O
0.545 0.342 0.019 1 3
  O12
O
0.751 0.448 0.827 1 3
  O13
O
0.754 0.745 0.62 1 3
  O14
O
0.775 0.554 0.572 1 3
  O15
O
0.801 0.683 0.327 1 3
  O16
O
-0.022 0.73 0.555 1 3
  O17
O
0.744 0.742 0.061 1 3
  O18
O
0.534 0.679 0.834 1 3
  O19
O
0.546 0.806 0.089 1 3
  O20
O
0.464 0.605 0.089 1 3