Database of Zeolite Structures
 
Framework Type MWW
Powder Diffraction Pattern for ITQ-1, Calcined (Siliceous MCM-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

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Crystal Data
  Space Group: P 6/m m m   (# 191)   
  Cell parameters: a = 14.2081 Å b = 14.2081Å c = 24.945 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula [Si72O144]-MWW
  Refinement: X-ray Rietveld refinement. Rexp = 0.103, Rwp = 0.159, RF = 0.065
  Reference: Camblor, M.A., Corma, A., Díaz-Cabañas, M.-J. and Baerlocher, Ch.
J. Phys. Chem. B, 102, 44-51 (1998)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.6667 0.3333 0.0633 1 1.1
  Si2
Si
0.4685 0.2342 0.1356 1 1.1
  Si3
Si
0.3904 0 0.1607 1 1.1
  Si4
Si
0.6667 0.3333 0.2108 1 1.1
  Si5
Si
0.6667 0.3333 0.3404 1 1.1
  Si6
Si
0.3895 0 0.2872 1 1.1
  Si7
Si
0.4215 0.2108 0.347 1 1.1
  Si8
Si
0.2544 0.1272 0.4407 1 1.1
  O1
O
0.6667 0.3333 0 1 1.5
  O2
O
0.5411 0.2705 0.0822 1 1.5
  O3
O
0.3942 0.1048 0.1348 1 1.5
  O4
O
0.5453 0.2726 0.1882 1 1.5
  O5
O
0.6667 0.3333 0.2755 1 1.5
  O6
O
0.3763 0 0.2239 1 1.5
  O7
O
0.5 0 0.1449 1 1.5
  O8
O
0.5 0 0.3021 1 1.5
  O9
O
0.3945 0.1063 0.3116 1 1.5
  O10
O
0.5469 0.2735 0.3638 1 1.5
  O11
O
0.3536 0.1768 0.4014 1 1.5
  O12
O
0.1835 0 0.43 1 1.5
  O13
O
0.3017 0.1508 0.5 1 1.5


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