Database of Zeolite Structures
 
Framework Type CFI
Powder Diffraction Pattern for CIT-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: I m m a   (# 74)   
  Cell parameters: a = 13.695 Å b = 5.021Å c = 25.497 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray Rietveld refinement, Rp = 0.0875, Rwp = 0.1143
  Reference: Wagner, P., Yoshikawa, M., Lovallo, M., Tsuji, K., Taspatsis, M. and Davis, M.E.
Chem. Commun., , 2179-2180 (1997)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.116 0.25 0.0317 1 3.32
  Si2
Si
0 0.75 0.2788 1 6.47
  Si3
Si
0.282 0.75 0.1887 1 3.95
  Si4
Si
0 0.25 0.2177 1 1.58
  Si5
Si
0.1936 0.25 0.1479 1 3.24
  O1
O
0 0.25 0.0512 1 3.87
  O2
O
0.0853 0.25 0.1737 1 1.18
  O3
O
0 0.5776 0.2309 1 8.69
  O4
O
0.1303 0 0 1 42.56
  O5
O
0.1896 0.25 0.0909 1 4.74
  O6
O
0.25 0.75 0.25 1 6.79
  O7
O
0.0913 0.75 0.3099 1 3.71
  O8
O
0.264 0.4474 0.1665 1 5.53