Database of Zeolite Structures
 
Framework Type OKO
Powder Diffraction Pattern for COK-14
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
Crystal Data
  Space Group: C 1 2/m 1   (# 12)   
  Cell parameters: a = 24.1319 Å b = 13.7918Å c = 12.2977 Å
    α = 90° β = 109.6° γ = 90 °
  Chemical Formula [Si68O136]-OKO
  Refinement: X-ray Rietveld refinement, Rwp=0.029
  Reference: Verheyen, E., Joos, L., Van Havebergh, K., Breynaert, E., Kasian, N., Gobechiya, E., Houthoofd, K., Martineau, C., Hinterstein, M., Taulelle, F., Van Speybroeck, V., Waroquier, M., Bals, S., Van Tendeloo, G., Kirschhock, C.E.A. and Martens, J.A.
Nature Mater., 11, 1059-1064 (2012)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si3
Si
0.3016 0.7914 0.2446 1 0.79
  Si4
Si
0.3131 0.7914 0.5034 1 7.34
  Si5
Si
0.3252 0.7955 0.873 1 2.13
  Si6
Si
0.3707 0.6846 0.1016 1 3.71
  Si7
Si
0.384 0.7052 0.734 1 2.05
  Si8
Si
0.2694 0 0.8014 1 5.21
  Si9
Si
0.2208 0.5 0.821 1 2.21
  Si10
Si
0.3187 0.5 0.6964 1 0.39
  Si11
Si
0.2222 0.5 0.4547 1 0.32
  Si12
Si
0.299 0.5 0.0577 1 2.84
  Si13
Si
0.00003 0.8868 0.125 1 6.4
  O1
O
0.3174 0.9033 0.2284 1 3.32
  O2
O
0.3399 0.7215 0.1924 1 7.11
  O3
O
0.3216 0.7695 0.3811 1 2.53
  O4
O
0.2319 0.7702 0.1901 1 3
  O5
O
0.3147 0.9064 0.529 1 6.95
  O6
O
0.25 0.75 0.5 1 4.82
  O7
O
0.3651 0.7327 0.5984 1 1.5
  O8
O
0.3616 0.7687 0.0054 1 4.58
  O9
O
0.3052 0.9075 0.8716 1 5.45
  O10
O
0.3695 0.7931 0.7999 1 10.03
  O11
O
0.3333 0.5933 0.0319 1 4.18
  O13
O
0.3577 0.5974 0.7352 1 3.63
  O14
O
0.2047 0 0.8134 1 3.16
  O15
O
0.2667 0 0.668 1 6.16
  O16
O
0.2347 0.5 0.9591 1 1.66
  O17
O
0.2756 0.5 0.7732 1 7.11
  O18
O
0.285 0.5 0.5584 1 4.03
  O19
O
0.0456 0.8136 0.2152 1 1.03
  Oa
O
0.9377 0.8535 0.134 1 0.39
  Ob
O
0 0.127 0 1 7.03
  Oc
O
0.0103 0 0.1618 1 2.21
  O36
O
-0.0303 -0.246 0.594 0.08 1.97
  O41
O
-0.075 0.5 0.583 0.163 1.97


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