Database of Zeolite Structures
 
Framework Type AST
Powder Diffraction Pattern for Quinuclidine AlPO-16
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: F 2 3   (# 196)   
  Cell parameters: a = 13.3832 Å b = 13.3832Å c = 13.3832 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(Quin)4 (H2O)16 | [Al20P20O80]-AST
Quin = C7H13N = quinuclidine = 1-azabicyclo[2.2.2]octane
SMILES: C1CN2CCC1CC2   Images:  stick or 3D
  Refinement: X-ray Rietveld refinement, Rwp=0.192, RF=0.106
  Reference: Bennett, J.M. and Kirchner, R.M.
Zeolites, 11, 502-506 (1991)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  AL1
Al
0.1186 0.1186 0.1186 1 6.4
  P1
P
-0.1116 0.1116 0.1116 1 5.2
  P2
P
0.25 0.25 0.25 1 4.4
  AL2
Al
-0.25 0.25 0.25 1 2.5
  O1
O
-0.0078 0.1285 0.1495 1 3
  O2
O
0.1915 0.1915 0.1915 1 5
  O3
O
-0.1704 0.1704 0.1704 1 8
  N1
N
0.056 0.4329 0.0424 0.0833 6
  C1
C
0.0056 0.3916 -0.0462 0.0833 6
  C2
C
-0.0601 0.468 -0.0973 0.0833 6
  C3
C
0.1159 0.5193 0.0103 0.0833 6
  C4
C
0.0529 0.5988 -0.0393 0.0833 6
  C5
C
-0.0214 0.4689 0.1118 0.0833 6
  C6
C
-0.0878 0.5472 0.0646 0.0833 6
  C7
C
-0.0552 0.5662 -0.0418 0.0833 6
  H11
H
0.0566 0.3668 -0.0939 0.0833 7
  H12
H
-0.0351 0.3331 -0.0261 0.0833 7
  H21
H
-0.0382 0.4774 -0.1673 0.0833 7
  H22
H
-0.13 0.4437 -0.0995 0.0833 7
  H31
H
0.1506 0.5481 0.0691 0.0833 7
  H32
H
0.1686 0.4965 -0.0364 0.0833 7
  H41
H
0.0592 0.6627 -0.0025 0.0833 7
  H42
H
0.0772 0.611 -0.1081 0.0833 7
  H51
H
-0.0626 0.4116 0.1344 0.0833 7
  H52
H
0.0122 0.497 0.1722 0.0833 7
  H61
H
-0.1583 0.5246 0.0658 0.0833 7
  H62
H
-0.0845 0.6099 0.1036 0.0833 7
  H7
H
-0.0978 0.6173 -0.0741 0.0833 7


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