Database of Zeolite Structures
 
Framework Type OFF
Powder Diffraction Pattern for Offretite
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

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Crystal Data
  Space Group: P -6 m 2   (# 187)   
  Cell parameters: a = 13.331 Å b = 13.331Å c = 7.593 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula [Al4Si14O36]-OFF
  Refinement: X-ray single crystal refinement, R = 0.058, Rw = 0.038
  Reference: Alberti, A., Cruciani, G., Galli, E. and Vezzalini, G.
Zeolites, 17, 457-461 (1996)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.0007 0.2334 0.2089 0.7 0.92
  Si2
Si
0.0923 0.4236 0.5 0.7 0.71
  Al1
Al
0.0007 0.2334 0.2089 0.3 0.92
  Al2
Al
0.0923 0.4236 0.5 0.3 0.71
  O1
O
0.0243 0.3486 0.3213 1 2.21
  O2
O
0.0961 0.9039 0.2558 1 1.72
  O3
O
0.8738 0.1262 0.2603 1 2.5
  O4
O
0.0103 0.2718 0 1 2.46
  O5
O
0.2286 0.7714 0.5 1 2.38
  O6
O
0.457 0.543 0.5 1 2.01
  K1
K
0 0 0.5 1 2.37
  Mg1
Mg
0.3333 0.6667 0 1 1.62
  Ca1
Ca
0.6667 0.3333 0.3947 0.32 2.25
  Ca2
Ca
0.6667 0.3333 0.2812 0.34 6.61
  O7
O
0.3333 0.6667 0.2676 1 2.1
  O8
O
0.2446 0.7554 0 0.38 3.86
  O9
O
0.167 0.5266 0 0.48 5.97
  O10
O
0.7635 0.2365 0.5 1 6.43
  O11
O
-0.4369 0.4369 0.1881 1 10.2
  O12
O
0.231 0.231 0 0.17 2.6


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