Database of Zeolite Structures
 
Framework Type MFI
Powder Diffraction Pattern for ZSM-5, 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 =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: P 1 21/n 1   (# 14)   
  Cell parameters: a = 19.879 Å b = 20.107Å c = 13.369 Å
    α = 90° β = 90.67° γ = 90 °
  Chemical Formula [Si95.68Al0.32H0.32O192]-MFI
  Refinement: X-ray single crystal refinement, Rw=0.045
  Comment: unique axis b, cell choice 2
  Reference: van Koningsveld, H., Jansen, J.C. and van Bekkum, H.
Zeolites, 10, 235-242 (1990)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  SI1
Si
0.05546 0.42056 -0.3199 1 0.26
  SI2
Si
0.0309 0.31368 -0.16358 1 0.29
  SI3
Si
0.06249 0.2796 0.05346 1 0.29
  SI4
Si
0.06233 0.12395 0.03674 1 0.29
  SI5
Si
0.02804 0.07678 -0.15797 1 0.26
  SI6
Si
0.05585 0.19556 -0.31331 1 0.26
  SI7
Si
-0.17148 0.42542 -0.3193 1 0.29
  SI8
Si
-0.12653 0.31225 -0.17388 1 0.29
  SI9
Si
-0.1759 0.27325 0.03597 1 0.26
  SI10
Si
-0.17634 0.11895 0.03436 1 0.29
  SI11
Si
-0.12939 0.07156 -0.17516 1 0.29
  SI12
Si
-0.16528 0.19079 -0.31408 1 0.29
  SI13
Si
0.44297 0.42837 -0.33456 1 0.26
  SI14
Si
0.47305 0.31237 -0.18814 1 0.29
  SI15
Si
0.43889 0.27704 0.0294 1 0.29
  SI16
Si
0.43563 0.12155 0.0338 1 0.29
  SI17
Si
0.47315 0.07096 -0.17844 1 0.26
  SI18
Si
0.43778 0.18737 -0.31743 1 0.29
  SI19
Si
0.67204 0.42389 -0.31417 1 0.26
  SI20
Si
0.6313 0.31278 -0.16836 1 0.32
  SI21
Si
0.66892 0.27312 0.04608 1 0.29
  SI22
Si
0.67007 0.11867 0.03868 1 0.29
  SI23
Si
0.63082 0.07268 -0.17757 1 0.32
  SI24
Si
0.6807 0.19446 -0.29789 1 0.26
  O1
O
0.0588 0.3779 -0.2194 1 0.79
  O2
O
0.0662 0.3106 -0.0564 1 0.63
  O3
O
0.0472 0.2018 0.0465 1 0.92
  O4
O
0.0671 0.1032 -0.0784 1 0.63
  O5
O
0.0443 0.123 -0.2693 1 0.66
  O6
O
0.0477 0.2483 -0.2248 1 0.89
  O7
O
-0.1533 0.3769 -0.2289 1 0.89
  O8
O
-0.1669 0.305 -0.0725 1 0.79
  O9
O
-0.1558 0.196 0.0316 1 0.76
  O10
O
-0.1689 0.0885 -0.0753 1 0.89
  O11
O
-0.1511 0.1208 -0.263 1 0.87
  O12
O
-0.1376 0.2483 -0.2424 1 0.95
  O13
O
-0.0485 0.3189 -0.149 1 1.03
  O14
O
-0.0509 0.0781 -0.1529 1 0.74
  O15
O
0.1253 0.4145 -0.3771 1 0.82
  O16
O
-0.0041 0.3923 -0.3892 1 0.87
  O17
O
-0.134 0.4022 -0.4186 1 0.71
  O18
O
0.1298 0.2003 -0.3583 1 0.63
  O19
O
0.0026 0.2099 -0.4008 1 0.82
  O20
O
-0.1275 0.1948 -0.4188 1 0.68
  O21
O
0.0515 0.0032 -0.2041 1 0.58
  O22
O
-0.1475 -0.0023 -0.2098 1 0.68
  O23
O
-0.2501 0.4239 -0.3413 1 0.82
  O24
O
-0.2435 0.1987 -0.3356 1 0.68
  O25
O
-0.2525 0.2822 0.0676 1 0.61
  O26
O
-0.2526 0.1101 0.0697 1 0.53
  O27
O
0.4503 0.3799 -0.2408 1 0.92
  O28
O
0.448 0.3143 -0.0754 1 0.68
  O29
O
0.4318 0.1991 0.0094 1 0.82
  O30
O
0.4478 0.0812 -0.0669 1 0.84
  O31
O
0.4351 0.1206 -0.2527 1 0.63
  O32
O
0.4401 0.2505 -0.2451 1 0.79
  O33
O
0.659 0.3797 -0.2169 1 0.74
  O34
O
0.6459 0.3148 -0.0508 1 0.58
  O35
O
0.6513 0.1961 0.027 1 0.68
  O36
O
0.6559 0.0822 -0.0653 1 0.92
  O37
O
0.6678 0.1232 -0.2504 1 0.92
  O38
O
0.6694 0.2497 -0.2144 1 0.84
  O39
O
0.553 0.3054 -0.1913 1 1.05
  O40
O
0.5519 0.0851 -0.1834 1 0.84
  O41
O
0.3714 0.4186 -0.3885 1 0.89
  O42
O
0.5015 0.4154 -0.4135 1 0.76
  O43
O
0.632 0.3938 -0.4087 1 0.74
  O44
O
0.3711 0.19 -0.3847 1 0.66
  O45
O
0.5032 0.1862 -0.3863 1 0.74
  O46
O
0.6326 0.2074 -0.3914 1 0.92
  O47
O
0.4576 -0.0039 -0.2104 1 0.66
  O48
O
0.6481 -0.0013 -0.212 1 0.71