Database of Zeolite Structures
 
Framework Type OSO
Powder Diffraction Pattern for OSB-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: P 32   (# 145)   
  Cell parameters: a = 10.0928 Å b = 10.0928Å c = 7.6264 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |K6 (H2O)9 | [Be3Si6O18]-OSO
  Refinement: X-ray single crystal refinement, R = 0.0596
  Reference: Kongshaug, K.O., Fjellvåg, H., Lillerud, K.P., Gier, T.E., Stucky, G.D. and Cheetham, A.K.
private communication, , (0)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.5818 0.2893 0.7241 0.58 1.03
  Be1
Be
0.5818 0.2893 0.7241 0.42 1.03
  Si2
Si
0.2899 0.5811 0.0599 0.53 0.71
  Be2
Be
0.2899 0.5811 0.0599 0.47 0.71
  Si3
Si
0.0007 0.4976 0.2277 0.73 1.03
  Be3
Be
0.0007 0.4976 0.2277 0.28 1.03
  O1
O
0.68 0.371 0.554 1 1.58
  O2
O
0.312 0.691 0.882 1 2.45
  O3
O
0.465 0.107 0.681 1 1.66
  O4
O
0.349 0.456 0.018 1 2.21
  O5
O
0.107 0.464 0.102 1 1.97
  O6
O
0.469 0.356 0.772 1 1.74
  K11
K
0.005 0.462 0.72 0.44 3.95
  K12
K
-0.006 0.527 0.718 0.56 4.5
  K2
K
0.185 0.075 0.714 0.79 20.53
  H2O1
O2-(H2O)
0.115 0.171 0.051 1 9.24
  H2O2
O2-(H2O)
0.136 0.327 0.584 1 15
  H2O3
O2-(H2O)
-0.138 0.189 -0.079 1 14.21