Database of Zeolite Structures
 
Framework Type MFI
Powder Diffraction Pattern for H-ZSM-5, calcined, HT
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: P n m a   (# 62)   
  Cell parameters: a = 20.078 Å b = 19.894Å c = 13.372 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Si96O192]-MFI
  Refinement: X-ray single crystal refinement, RF=0.040
  Reference: van Koningsveld, H.
Acta Crystallogr., B46, 731-735 (1990)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Sil
Si
0.4229 0.0567 -0.335 1 1.18
  Si2
Si
0.3084 0.0289 -0.187 1 1.34
  Si3
Si
0.2791 0.0619 0.0325 1 1.34
  Si4
Si
0.1222 0.0639 0.0283 1 1.18
  Si5
Si
0.0716 0.0282 -0.1841 1 1.11
  Si6
Si
0.187 0.059 -0.326 1 1.26
  Si7
Si
0.4234 -0.1721 -0.3233 1 1.18
  Si8
Si
0.3086 -0.1292 -0.182 1 1.26
  Si9
Si
0.2741 -0.1726 0.0334 1 1.11
  Si10
Si
0.1196 -0.1732 0.0299 1 1.18
  Si11
Si
0.0704 -0.1298 -0.182 1 1.18
  Si12
Si
0.188 -0.1728 -0.3167 1 1.26
  O1
O
0.3725 0.0555 -0.2437 1 3.47
  O2
O
0.3093 0.0594 -0.0776 1 2.92
  O3
O
0.2007 0.0595 0.0284 1 4.26
  O4
O
0.0953 0.0633 -0.0831 1 3.16
  O5
O
0.116 0.0541 -0.2747 1 2.61
  O6
O
0.2433 0.0533 -0.2435 1 3.79
  O7
O
0.3741 -0.1566 -0.2335 1 3.32
  O8
O
0.3085 -0.1559 -0.0699 1 3.32
  O9
O
0.1969 -0.1545 0.0271 1 2.92
  O10
O
0.0887 -0.1629 -0.0781 1 3.63
  O11
O
0.1176 -0.1576 -0.2672 1 3.24
  O12
O
0.2448 -0.1556 -0.2388 1 4.03
  O13
O
0.3087 -0.0499 -0.1822 1 5.21
  O14
O
0.0786 -0.051 -0.1728 1 3.4
  O15
O
0.4175 0.1269 -0.3908 1 3
  O16
O
0.4079 -0.0021 -0.412 1 3.4
  O17
O
0.4006 -0.1329 -0.4221 1 2.76
  O18
O
0.1913 0.1302 -0.3801 1 2.76
  O19
O
0.1944 0.0004 -0.4062 1 3.63
  O20
O
0.1965 -0.1297 -0.4158 1 3.32
  O21
O
-0.0035 0.049 -0.2077 1 2.37
  O22
O
-0.0045 -0.149 -0.2104 1 2.45
  O23
O
0.4227 -0.25 -0.3491 1 2.92
  O24
O
0.1924 -0.25 -0.348 1 2.68
  O25
O
0.2841 -0.25 0.0596 1 2.21
  O26
O
0.11 -0.25 0.062 1 2.21


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