Database of Zeolite Structures
 
Framework Type ITW
Powder Diffraction Pattern for ITQ-12, calcined
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 =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: C 1 2/m 1   (# 12)   
  Cell parameters: a = 10.3359 Å b = 15.0175Å c = 8.8638 Å
    α = 90° β = 105.35° γ = 90 °
  Chemical Formula [Si24O48]-ITW
  Refinement: X-ray powder refinement, Rwp = 0.138
  Reference: Yang, X.B., Camblor, M.A., Lee, Y., Liu, H.M. and Olson, D.H.
J. Am. Chem. Soc., 126, 10403-10409 (2004)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.6486 0.2442 0.1082 1 0.726
  Si2
Si
0.6957 0.3997 0.6684 1 0.726
  Si3
Si
0.6 0.39893 0.3085 1 0.726
  O4
O
0.5 0.221 0 1 1.11
  O5
O
0.8072 0.3381 0.7758 1 1.11
  O6
O
0.6205 0.5 0.2672 1 1.11
  O7
O
0.6569 0.3365 0.1964 1 1.11
  O8
O
0.4417 0.3801 0.2808 1 1.11
  O9
O
0.6797 0.3767 0.4863 1 1.11
  O10
O
0.75 0.25 0 1 1.11
  O11
O
0.7394 0.5 0.7134 1 1.11