Database of Zeolite Structures
 
Framework Type IFR
Powder Diffraction Pattern for ITQ-4, 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: I 1 2/m 1   (# 12)   
  Cell parameters: a = 18.65243 Å b = 13.49597Å c = 7.63109 Å
    α = 90° β = 101.9781° γ = 90 °
  Chemical Formula [Si32O64]-IFR
  Refinement: X-ray Rietveld refinement, Rwp = 0.0767, Rp = 0.0558, Rb = 0.0644
  Reference: Barrett, P.A., Camblor, M.A., Corma, A., Jones, R.H. and Villaescusa, L.A.
Chem. Mater., 9, 1713-1715 (1997)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
-0.01265 0.11371 0.2918 1 1.6
  Si2
Si
0.249813 0.11336 0.6215 1 1.78
  Si3
Si
0.14687 0.11588 0.2469 1 1.38
  Si4
Si
0.16169 0.20243 -0.1058 1 1.84
  O5
O
0.31979 0.1794 0.6417 1 1.3
  O6
O
-0.0734 0.18435 0.191 1 1.3
  O7
O
0 0.12865 0.5 1 1.3
  O8
O
0.06025 0.13926 0.223 1 1.3
  O9
O
0.15762 0 0.2024 1 1.3
  O10
O
0.18823 0.1383 0.4442 1 1.3
  O11
O
-0.03438 0 0.2395 1 1.3
  O12
O
0.21031 0.13257 0.7932 1 1.3
  O13
O
0.27006 0 0.6233 1 1.3
  O14
O
0.17722 0.1788 0.0971 1 1.3