Database of Zeolite Structures
 
Framework Type MFI
Powder Diffraction Pattern for Tetrapropylammonium ZSM-5
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 n m a   (# 62)   
  Cell parameters: a = 20.022 Å b = 19.899Å c = 13.383 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [AlxSi96-xO192]-MFI
  Refinement: X-ray single crystal refinement, Rw=0.044
  Reference: van Koningsveld, H., van Bekkum, H. and Jansen, J.C.
Acta Crystallogr., B43, 127-132 (1987)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  SI1
Si
0.42238 0.0565 -0.33598 1 1.39
  SI2
Si
0.30716 0.02772 -0.1893 1 1.63
  SI3
Si
0.27911 0.06127 0.0312 1 1.52
  SI4
Si
0.12215 0.06298 0.0267 1 1.43
  SI5
Si
0.07128 0.02722 -0.18551 1 1.26
  SI6
Si
0.18641 0.05896 -0.32818 1 1.41
  SI7
Si
0.42265 -0.1725 -0.32718 1 1.46
  SI8
Si
0.30778 -0.13016 -0.18548 1 1.57
  SI9
Si
0.27554 -0.17279 0.03109 1 1.39
  SI10
Si
0.12058 -0.1731 0.02979 1 1.52
  SI11
Si
0.07044 -0.13037 -0.182 1 1.52
  SI12
Si
0.18706 -0.17327 -0.31933 1 1.58
  O1
O
0.3726 0.0534 -0.2442 1 3.87
  O2
O
0.3084 0.0587 -0.0789 1 3.16
  O3
O
0.2007 0.0592 0.0289 1 5.05
  O4
O
0.0969 0.0611 -0.0856 1 3.47
  O5
O
0.1149 0.0541 -0.2763 1 2.68
  O6
O
0.2435 0.0553 -0.246 1 3.63
  O7
O
0.3742 -0.1561 -0.2372 1 3.71
  O8
O
0.3085 -0.1552 -0.0728 1 3.47
  O9
O
0.198 -0.1554 0.0288 1 3.16
  O10
O
0.091 -0.1614 -0.0777 1 4.58
  O11
O
0.1169 -0.1578 -0.2694 1 3.79
  O12
O
0.2448 -0.1594 -0.2422 1 4.34
  O13
O
0.3047 -0.051 -0.1866 1 5.61
  O14
O
0.0768 -0.0519 -0.1769 1 3.71
  O15
O
0.4161 0.1276 -0.3896 1 3.47
  O16
O
0.4086 -0.0017 -0.4136 1 3.63
  O17
O
0.402 -0.1314 -0.4239 1 3.16
  O18
O
0.1886 0.1298 -0.3836 1 2.84
  O19
O
0.194 0.0007 -0.4082 1 3.55
  O20
O
0.1951 -0.1291 -0.419 1 3.4
  O21
O
-0.0037 0.0502 -0.208 1 2.61
  O22
O
-0.004 -0.1528 -0.2078 1 3.16
  O23
O
0.4192 -0.25 -0.354 1 3.47
  O24
O
0.1884 -0.25 -0.3538 1 2.68
  O25
O
0.2883 -0.25 0.0579 1 2.61
  O26
O
0.1085 -0.25 0.0611 1 2.37
  N
N
0.4762 0.25 -0.1095 1 5.45
  C1
C
0.495 0.233 -0.221 0.3 4.58
  C2
C
0.568 0.25 -0.241 0.6 7.66
  C3
C
0.578 0.25 -0.362 0.6 7.74
  C4
C
0.399 0.274 -0.1 0.3 5.05
  C5
C
0.355 0.228 -0.15 0.3 10.74
  C6
C
0.278 0.25 -0.147 0.6 8.21
  C7
C
0.505 0.319 -0.089 0.3 5.13
  C8
C
0.473 0.334 -0.019 0.3 6.55
  C9
C
0.496 0.412 0.045 0.5 6.95
  C10
C
0.508 0.199 -0.032 0.5 9.55
  C11
C
0.49 0.124 -0.045 0.5 8.61
  C12
C
0.529 0.088 0.033 0.5 5.68
  C21
C
0.413 0.229 -0.166 0.2 6.55
  C22
C
0.355 0.272 -0.15 0.2 10.74
  C23
C
0.285 0.25 -0.195 0.4 8.69
  C24
C
0.534 0.279 -0.185 0.2 5.29
  C25
C
0.546 0.225 -0.263 0.2 5.76
  C26
C
0.601 0.25 -0.332 0.4 10.19
  C27
C
0.468 0.315 -0.06 0.2 4.82
  C28
C
0.516 0.335 0.02 0.2 4.82