Database of Zeolite Structures
 
Framework Type AWW
Powder Diffraction Pattern for Quinuclidine AlPO-22
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 4/n c c   (# 130)   
  Cell parameters: a = 13.628 Å b = 13.628Å c = 15.463 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(Quin)2 (HPO4)|2 [Al12P12O48]2-AWW
Quin = C7H13N = quinuclidine = 1-azabicyclo[2.2.2]octane
SMILES: C1CN2CCC1CC2   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, R=0.18
  Comment: Second origin choice in IT
  Reference: Richardson Jr., J.W., Pluth, J.J. and Smith, J.V.
Naturwiss., 76, 467-469 (1989)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  AL1
Al
0.136 0.864 0.25 1 0.63
  AL2
Al
0.466 -0.1419 0.4284 1 0.843
  P1
P
0.1354 0.8646 0.75 1 0.737
  P2
P
0.6308 0.0185 0.4214 1 0.79
  O1
O
0.2565 -0.1166 0.2738 1 1.08
  O2
O
0.4998 -0.2584 0.4317 1 1.107
  O3
O
0.4258 -0.1044 0.3241 1 1.37
  O4
O
0.5794 -0.0795 0.4309 1 1.343
  O5
O
0.106 -0.0629 0.162 1 1.5
  O6
O
0.599 0.0912 0.4905 1 2.683
  C1
C
0.25 0.25 0.739 1 12.633
  C2
C
0.282 0.163 0.389 0.25 12.633
  C3
C
0.274 0.339 0.389 0.25 12.633
  C5
C
0.227 0.157 0.302 0.25 12.633
  C6
C
0.219 0.341 0.302 0.25 12.633
  C8
C
0.25 0.25 0.249 1 12.633
  C9
C
0.25 0.25 0.298 1 12.633
  N1
N
0.25 0.25 0.4389 1 12.633
  P3
P
0.25 0.75 0 0.5 0.87
  O7
O
0.164 0.787 0.936 0.5 0.71
  O8
O
0.276 0.0852 0.4213 0.03 5.267


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