Database of Zeolite Structures
 
Framework Type AWO
Powder Diffraction Pattern for AlPO-21
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 1 21/a 1   (# 14)   
  Cell parameters: a = 10.3307 Å b = 17.5241Å c = 8.6757 Å
    α = 90° β = 123.369° γ = 90 °
  Chemical Formula |H8 (DMA)21.32 (Pro)10.66 (OH)8|1/2 [Al24P24O96]1/2-AWO
DMA = C2H7N = dimethylamine = N-methylmethanamine
SMILES: CNC
;Images:  stick or 
Pro = C3H8 = propane
SMILES: CCC
;Images:  
  Refinement: X-ray single crystal refinement, R = 0.046, Rw = 0.042
  Comment: unique axis b, cell choice 3
  Reference: Bennett, J.M., Cohen, J.M., Artioli, G., Pluth, J.J. and Smith, J.V.
Inorg. Chem., 24, 188-193 (1985)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  P1
P
0.1335 0.0708 0.9738 1 0.58
  P2
P
0.0269 0.2112 0.3235 1 0.7
  P3
P
0.4967 0.1646 0.7462 1 0.65
  Al1
Al
0.3082 0.1714 0.3192 1 0.76
  Al2
Al
0.3372 0.3892 0.9739 1 0.61
  Al3
Al
0.2057 0.2037 0.7707 1 0.63
  O1
O
0.3375 0.4885 0.0519 1 0.84
  O2
O
0.2331 0.0912 0.1807 1 1.16
  O3
O
0.421 0.2188 0.258 1 1.12
  O4
O
0.0904 0.1947 0.5237 1 1.29
  O5
O
0.0484 0.2523 0.7775 1 0.94
  O6
O
0.4254 0.1411 0.5439 1 1.46
  O7
O
0.4636 0.4153 0.9012 1 0.85
  O8
O
0.1819 0.1203 0.8696 1 1.08
  O9
O
0.3221 0.2905 0.8647 1 1.08
  O10
O
0.3759 0.1525 0.7924 1 1.01
  O11
O
0.1316 0.3898 0.8632 1 0.99
  O12
O
0.1589 0.2283 0.2955 1 1.33
  O13
O
0.4353 0.3575 0.2081 1 1.12
  N1
N
0.2155 0.4898 0.2852 0.71 3.06
  C1
C
0.3305 0.4857 0.4786 1.425 12.7
  C2
C
0.0868 0.4358 0.2039 1.295 7.39
  C3
C
0.177 0.4828 0.362 0.22 0
  C4
C
0.125 0.4639 0.477 0.412 7.11
  H1
H
0.381 0.286 0.854 1 2.02


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)