Database of Zeolite Structures
 
Framework Type ITT
Powder Diffraction Pattern for ITQ-33
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: P 6/m m m   (# 191)   
  Cell parameters: a = 19.3095 Å b = 19.3095Å c = 11.513 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula [Si19.98Ge26.02O92]-ITT
  Refinement: X-ray synchrotron single crystal refinement, R(F) = 0.0697, R(wF2) = 0.2217
  Reference: Liu, L., Yu, Z.-B., Chen, H., Deng, Y., Lee, B.-L. and Sun, J.
Crystal Growth & Design, 13, 4168-4171 (2013)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ge1
Ge
0.3733 0.4652 0.3642 0.549 4.71
  Si1
Si
0.3733 0.4652 0.3642 0.315 4.71
  Ge2
Ge
0.3333 0.6667 0.3653 0.075 2.87
  Si2
Si
0.3333 0.6667 0.3653 0.789 2.87
  Ge3
Ge
0.2822 0.7178 0 0.116 6.15
  Si3
Si
0.2822 0.7178 0 0.748 6.15
  Ge4
Ge
0.247 0.4939 0.2496 0.258 3.24
  Si4
Si
0.247 0.4939 0.2496 0.606 3.24
  O1
O
0.2906 0.4418 0.281 0.864 6.09
  O2
O
0.3397 0.4642 0.5 0.864 8.29
  O3
O
0.3882 0.3882 0.3303 0.864 7.58
  O7
O
0.4445 0.5555 0.311 0.864 7.26
  O8
O
0.2888 0.5775 0.3195 0.864 7.97
  O9
O
0.3333 0.6667 0.5 0.864 12.63
  O10
O
0.3783 0.7565 0 0.864 9
  O11
O
0.2542 0.7458 0.1082 0.864 10.74
  GeB1
Ge
0.3737 0.4657 0.1373 0.086 4.9
  SiB1
Si
0.3737 0.4657 0.1373 0.05 4.9
  GeB2
Ge
0.3333 0.6667 0.1359 0.012 3.87
  SiB2
Si
0.3333 0.6667 0.1359 0.124 3.87
  GeB3
Ge
0.285 0.57 0.5 0.018 20.53
  SiB3
Si
0.285 0.57 0.5 0.118 20.53
  GeB4
Ge
0.247 0.4939 0.2496 0.041 3.24
  SiB4
Si
0.247 0.4939 0.2496 0.095 3.24
  OB1
O
0.294 0.446 0.784 0.136 5.92
  OB3
O
0.394 0.394 0.801 0.136 7.58
  OB7
O
0.4428 0.5572 0.804 0.136 5.61
  OB9
O
0.3333 0.6667 0 0.136 14.21
  OB2
O
0.334 0.459 0 0.136 9.4
  OB8
O
0.287 0.574 0.825 0.136 6.4
  OB10
O
0.3785 0.7571 0.5 0.136 22.11
  OB11
O
0.249 0.498 0.607 0.136 14.45


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)