Database of Zeolite Structures
 
Framework Type CON
Powder Diffraction Pattern for CIT-1
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: C 1 2/m 1   (# 12)   
  Cell parameters: a = 22.6242 Å b = 13.3503Å c = 12.3642 Å
    α = 90° β = 68.913° γ = 90 °
  Chemical Formula |H2 | [B2Si54O112]-CON
  Refinement: X-ray Rietveld refinement, Rwp=0.136, RF=0.106
  Comment: unique axis b, cell choice 1
  Reference: Lobo, R.F. and Davis, M.E.
J. Am. Chem. Soc., 117, 3766-3779 (1995)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  SI1
Si
0.0677 0.1102 0.4914 1 1.48
  SI2
Si
0.1567 0.1889 0.251 1 1.48
  SI3
Si
0.0734 0.1204 0.739 1 1.48
  SI4
Si
0.2879 0.1171 0.1026 1 1.48
  SI5
Si
0.277 0.1141 0.8607 1 1.48
  SI6
Si
0.0738 0.1195 0.1043 1 1.48
  SI7
Si
0.148 0.1898 0.8835 1 1.48
  O8
O
0.1271 0.1859 0.7717 1 1.42
  O9
O
0.3045 0 0.1272 1 1.42
  O1
O
0.1205 0.1669 0.3814 1 1.42
  O2
O
0 0.1458 0.5 1 1.42
  O3
O
0.2185 0.12 0.2009 1 1.42
  O4
O
0.1097 0.1569 0.186 1 1.42
  O5
O
0.1728 0.3005 0.2109 1 1.42
  O6
O
0.0852 0 0.7309 1 1.42
  O7
O
0.0003 0.1379 0.8223 1 1.42
  O8
O
0.1271 0.1859 0.7717 1 1.42
  O9
O
0.3045 0 0.1272 1 1.42
  O10
O
0.2721 0.133 0.9904 1 1.42
  O11
O
0.3442 0.1888 0.0983 1 1.42
  O12
O
0.2102 0.1217 0.8382 1 1.42
  O13
O
0.3046 0 0.8219 1 1.42
  O14
O
0.0873 0 0.1087 1 1.42
  O15
O
0.0837 0.1783 0.99 1 1.42