Database of Zeolite Structures
 
Framework Type AST
Powder Diffraction Pattern for Quinuclidinium fluoride octadecasil
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: I 4/m   (# 87)   
  Cell parameters: a = 9.194 Å b = 9.194Å c = 13.396 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |TMA+| [Si40O80]-AST
TMA+ = C4H12N+ = tetramethylammonium ion
= tetramethylazanium
SMILES: C[N+](C)(C)C
;Images:  stick or 
  Refinement: X-ray single crystal refinement, Rw=0.039
  Reference: Caullet, P., Guth, J.L., Hazm, J., Lamblin, J.M. and Gies, H.
Eur. J. Solid State Inorg. Chem., 28, 345-361 (1991)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.2303 0.0387 0.1137 1 0.61
  Si2
Si
0.5 0 0.25 1 0.47
  O1
O
0.3724 0.0659 0.1817 1 0.96
  O2
O
0.3308 0.6201 0.3583 1 1.27
  O3
O
0.2883 0.0502 0 1 1.36
  C1
C
0.05 0.14 0.5 0.151 11.91
  C2
C
0.13 0.06 0.41 0.184 14.5
  C3
C
0 0.07 0.37 0.049 3.87
  C4
C
0.14 0.13 0.16 0.078 6.15
  F
F
0 0 0 0.037 2.91


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