Database of Zeolite Structures
 
Framework Type ITG
Powder Diffraction Pattern for ITQ-38 (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 =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: P 1 2/m 1   (# 10)   
  Cell parameters: a = 12.896 Å b = 12.777Å c = 21.195 Å
    α = 90° β = 96.25° γ = 90 °
  Chemical Formula [Si45.8Ge10.2O112]-ITG
  Refinement: X-ray synchrotron Rietveld refinement, Rwp=0.073,Rp=0.0565,Rexp=0.078
  Reference: Corma, A. and Zou, X.D.
private communication, , (2013)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  T1a
Si
0.62729 0.12554 0.2269 0.311 1
  T1b
Ge
0.62729 0.12554 0.2269 0.689 1
  T2a
Si
0.78024 0.12439 0.35939 0.594 1
  T2b
Ge
0.78024 0.12439 0.35939 0.406 1
  T3a
Si
0.97675 0.12857 0.28339 0.488 1
  T3b
Ge
0.97675 0.12857 0.28339 0.512 1
  T4a
Si
0.83193 0.12818 0.15553 0.509 1
  T4b
Ge
0.83193 0.12818 0.15553 0.491 1
  T5a
Si
0.11426 0.37309 0.07016 0.9 1
  T5b
Ge
0.11426 0.37309 0.07016 0.1 1
  T6a
Si
0.26349 0.37812 0.19295 0.954 1
  T6b
Ge
0.26349 0.37812 0.19295 0.046 1
  T7a
Si
0.13633 0.30456 0.2989 1 1
  T8a
Si
0.27616 0.37603 0.42376 1 1
  T9a
Si
0.49754 0.37522 0.37974 1 1
  T10a
Si
0.72773 0.31452 0.43515 0.917 1
  T10b
Ge
0.72773 0.31452 0.43515 0.082 1
  T11
Si
0.81129 0.5 0.36087 1 1
  T12
Si
0.98481 0.5 0.28218 1 1
  T13
Si
0.82852 0.5 0.15485 1 1
  T14
Si
0.65109 0.5 0.2317 1 1
  T15a
Si
0.48994 0.31397 0.23705 0.83 1
  T15b
Ge
0.48994 0.31397 0.23705 0.17 1
  T16a
Si
0.8883 0.3078 0.07268 0.94 1
  T16b
Ge
0.8883 0.3078 0.07268 0.06 1
  O1
O
0.0139 0.30918 0.0876 1 2
  O2
O
0.09643 0.5 0.06921 1 2
  O3
O
0.21171 0.34548 0.12235 1 2
  O4
O
0.24158 0.5 0.20442 1 2
  O5
O
0.38573 0.35493 0.19579 1 2
  O6
O
0.21472 0.30624 0.24503 1 2
  O7
O
0.08658 0.18911 0.30046 1 2
  O8
O
0.05091 0.39377 0.28337 1 2
  O9
O
0.20026 0.32012 0.368 1 2
  O10
O
0.24168 0.33358 0.48977 1 2
  O11
O
0.25143 0.5 0.42138 1 2
  O12
O
0.39791 0.35507 0.41773 1 2
  O13
O
0.47787 0.3145 0.31224 1 2
  O14
O
0.50513 0.5 0.36707 1 2
  O15
O
0.60511 0.33424 0.41716 1 2
  O16
O
0.7586 0.19477 0.42083 1 2
  O17
O
0.79889 0.39254 0.39875 1 2
  O18
O
0.73361 0.5 0.29548 1 2
  O19
O
0.92936 0.5 0.34537 1 2
  O20
O
0.90673 0.5 0.21847 1 2
  O21
O
0.84074 0.39423 0.11579 1 2
  O22
O
0.70962 0.5 0.1688 1 2
  O23
O
0.58312 0.39447 0.22701 1 1
  O24
O
0.52207 0.19872 0.21312 1 2
  O25
O
0.58679 0 0.22621 1 2
  O26
O
0.70945 0.14157 0.172 1 2
  O27
O
0.69269 0.15045 0.29823 1 2
  O28
O
0.76391 0 0.37961 1 2
  O29
O
0.89896 0.14626 0.34033 1 2
  O30
O
0.91531 0.17206 0.21485 1 2
  O31
O
0.85665 0 0.14433 1 2
  O32
O
0.84533 0.19339 0.09015 1 2
  O33
O
0.85615 0.33444 -0.00142 1 2
  O34
O
0 0 0.27514 1 2
  C2
C
0.67612 -0.04524 0.68102 1.297 20
  C3
C
0.74274 0.04003 0.83654 1.511 20
  C4
C
0.08215 -0.09036 0.43185 1.635 20
  C5
C
0.40962 0.3195 0.96708 0.907 5.8
  C6
C
0.55798 0.50003 0.95261 0.19 10
  C7
C
0.38611 0.07868 0.01121 0.734 6.55


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