Database of Zeolite Structures
 
Framework Type -IFU
Powder Diffraction Pattern for ITQ-54
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

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Crystal Data
  Space Group: I m m m   (# 71)   
  Cell parameters: a = 27.1592 Å b = 25.8461Å c = 16.3764 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Si62.7Ge65.3O252(OH)8]--IFU
  Refinement: X-ray Rietveld refinement, Rwp=0.098,RF=0.043, Rexp=0.035
  Reference: Jiang, J., Yun, Y., Zou, X..D., Jorda, J. L. and Corma, A.
Chem. Sci, 6, 480-485 (2015)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.442 0.2711 0.0947 0.373 1.58
  Ge1
Ge
0.442 0.2711 0.0947 0.627 1.58
  Si2
Si
0.2074 0.1566 0.2542 0.451 1.58
  Ge2
Ge
0.2074 0.1566 0.2542 0.549 1.58
  Si3
Si
0.2499 0.2092 0.0948 0.299 1.58
  Ge3
Ge
0.2499 0.2092 0.0948 0.701 1.58
  Si4
Si
0.0574 0.1058 0.4057 0.549 1.58
  Ge4
Ge
0.0574 0.1058 0.4057 0.451 1.58
  Si5
Si
0.1991 0.3129 0.1488 0.369 1.58
  Ge5
Ge
0.1991 0.3129 0.1488 0.631 1.58
  Si6
Si
0.1561 0.06027 0.3348 0.693 1.58
  Ge6
Ge
0.1561 0.06027 0.3348 0.307 1.58
  Si7
Si
0.3445 0.2407 0.1919 0.404 1.58
  Ge7
Ge
0.3445 0.2407 0.1919 0.596 1.58
  Si8
Si
0.2176 0.0591 0.5 1 1.58
  Si9
Si
0.1806 0.3859 0 0.634 1.58
  Ge9
Ge
0.1806 0.3859 0 0.366 1.58
  O1
O
0.4034 0.237 0.1591 1 4.66
  O2
O
0.2472 0.184 0 1 4.66
  O3
O
0.2409 0 0.5 1 4.66
  O4
O
0.4294 0.251 0 1 4.66
  O5
O
0 0.0924 0.3794 1 4.66
  O6
O
0.1653 0.3511 0.0837 1 4.66
  O7
O
0.1841 0.0699 0.4177 1 4.66
  O8
O
0.0953 0.0709 0.3421 1 4.66
  O9
O
0.1778 0.0987 0.2584 1 4.66
  O10
O
0.215 0.1736 0.1578 1 4.66
  O11
O
0.3088 0.2073 0.1268 1 4.66
  O12
O
0.2298 0.2703 0.0923 1 4.66
  O13
O
0.0693 0.086 0.5 1 4.66
  O14
O
0.5 0.2576 0.1197 1 4.66
  O15
O
0.2604 0.104 0.5 1 4.66
  O16
O
0.4285 0.3329 0.1063 1 4.66
  O17
O
0.2618 0.1487 0.3013 1 4.66
  O18
O
0.164 0 0.2992 1 4.66
  O19
O
0.1605 0.2849 0.2146 1 4.66
  OH20
O
0.1495 0.4416 0 1 7.1
  O21
O
0.3269 0.302 0.1931 1 4.66


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