Database of Zeolite Structures
 
Framework Type OBW
Powder Diffraction Pattern for OSB-2
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 4/m m m   (# 139)   
  Cell parameters: a = 13.7452 Å b = 13.7452Å c = 30.654 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |K44 (H2O)96| [Be22Si54O152]-OBW
  Refinement: X-ray single crystal refinement on F2 with SHELXL, R1 =0.054, wR2 = 0.146
  Reference: Lillerud, K.P.
private communication, , (2004)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.5 0 0.25 0.41 3.71
  Be1
Be
0.5 0 0.25 0.59 3.71
  Si2
Si
0.1133 0.1133 0 1 3.86
  Si3
Si
0.3942 0 0.3322 0.692 3.47
  Be3
Be
0.3942 0 0.3322 0.308 3.47
  Si4
Si
0.2442 0.2442 0.04727 0.562 3.94
  Be4
Be
0.2442 0.2442 0.04727 0.438 3.94
  Si5
Si
0.25592 0.10666 0.38612 0.683 3.55
  Be5
Be
0.25592 0.10666 0.38612 0.317 3.55
  O1
O
0.5 0 0.3541 1 7.1
  O2
O
0.1325 0 0 1 7.5
  O3
O
0.1609 0.1609 0.0425 1 6.47
  O4
O
0.3358 0.0948 0.3481 1 6.39
  O5
O
0.4041 0 0.28027 1 5.92
  O6
O
0.2222 0 0.4026 1 5.76
  O7
O
0.3346 0.1993 0.07377 1 6
  O8
O
0.162 0.162 0.3675 1 6.23
  O9
O
0.2798 0.2798 0 1 6.15
  K1
K
0 0 0.3914 0.84 7.73
  K2
K
0.2552 0 0.5 0.9776 11.3
  K3
K
0.3151 0 0.0798 0.6648 11.6
  K4
K
0.293 -0.141 0.2276 0.2334 26.8
  K5
K
0.112 0.112 0.1232 0.415 71.8
  H2O1
O2-(H2O)
-0.5 -0.03 0.5 0.59 30.7
  H2O2
O2-(H2O)
0 0 0.5 1.08 16.5
  H2O3
O2-(H2O)
0.061 0.061 0.4773 0.254 18.9
  H2O4
O2-(H2O)
-0.5 -0.106 0.5 1.05 41
  H2O5
O2-(H2O)
-0.538 0 0.557 0.139 22.8
  H2O6
O2-(H2O)
0.138 0.138 0.2803 1.08 38.6
  H2O7
O2-(H2O)
0 0.226 0.2441 0.51 29.2
  H2O8
O2-(H2O)
0.131 0.226 0.1822 0.54 49.7
  H2O11
O2-(H2O)
0.088 0.088 0.3043 0.254 34.7
  H2O12
O2-(H2O)
0.257 0 0.1015 0.5 9.86
  H2O13
O2-(H2O)
0 0 0.362 0.35 9.47
  H2O14
O2-(H2O)
0.219 0.405 0.266 0.255 33.9