Database of Zeolite Structures
 
Framework Type ITR
Powder Diffraction Pattern for ITQ-34
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: C m c m   (# 63)   
  Cell parameters: a = 11.5086 Å b = 22.173Å c = 25.2558 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Si100.8Ge11.2O224]-ITR
  Refinement:
  Reference: Corma, A., Díaz-Cabañas, M.J., Jorda, J.L., Rey, F., Sastre, G., and Strohmaier, K.G
J. Am. Chem. Soc., 130, 16482 (2008)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.21633 0.11982 0.15385 1 5
  Si2
Si
0.24625 0.13282 0.65553 1 5
  Si3
Si
0.13351 0.24762 0.18893 1 5
  Si4
Si
0.136 0.43127 0.56281 0.723 5
  Ge4
Ge
0.136 0.43127 0.56281 0.277 5
  Si5
Si
0.1364 0.42914 0.06084 0.736 5
  Ge5
Ge
0.1364 0.42914 0.06084 0.264 5
  Si6
Si
0.13544 0.4212 0.75 1 5
  Si7
Si
0.13557 0.43816 0.25 0.908 5
  Ge7
Ge
0.13557 0.43816 0.25 0.092 5
  Si8
Si
0 0.04629 0.18852 0.903 5
  Ge8
Ge
0 0.04629 0.18852 0.097 5
  Si9
Si
0 0.09311 0.68856 0.928 5
  Ge9
Ge
0 0.09311 0.68856 0.072 5
  O1
O
0.3147 0.1127 0.1986 1 5.6
  O2
O
0.1147 0.0703 0.1581 1 5.6
  O3
O
0.2712 0.1126 0.0956 1 5.6
  O4
O
0.1582 0.1855 0.1579 1 5.6
  O5
O
0.2782 0.1169 0.595 1 5.6
  O6
O
0.3106 0.0874 0.6952 1 5.6
  O7
O
0.1073 0.1257 0.659 1 5.6
  O8
O
0.2785 0.20226 0.6663 1 5.6
  O9
O
0.168 0.237 0.25 1 5.6
  O10
O
0 0.2676 0.1804 1 5.6
  O11
O
0 0.4132 0.5767 1 5.6
  O12
O
0.1672 0.50145 0.579 1 5.6
  O13
O
0.1774 0.4165 0.5011 1 5.6
  O14
O
0 0.4094 0.0729 1 5.6
  O15
O
0 0.4046 0.75 1 5.6
  O16
O
0.17 0.49131 0.75 1 5.6
  O17
O
0 0.4194 0.25 1 5.6
  O18
O
0 0.97663 0.1742 1 5.6
  O19
O
0 0.0655 0.25 1 5.6
  O20
O
0 0.1107 0.75 1 5.6


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