Database of Zeolite Structures
 
Framework Type BEC
Powder Diffraction Pattern for ITQ-17 (Beta polymorph C)
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 42/m m c   (# 131)   
  Cell parameters: a = 12.823 Å b = 12.823Å c = 13.345 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Si20.6Ge11.4O64]-BEC
  Refinement: X-ray Rietveld refinement, Rp = 0.062, Rwp = 0.081, Rexp = 0.032
  Reference: Corma, A., Navarro, M.T., Rey, F., Rius, J. and Valencia, S.
Angew. Chem. Int. Ed., 40, 2277-2280 (2001)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.3777 0.1259 0.1143 0.54 2.4
  Ge1
Ge
0.3777 0.1259 0.1143 0.46 2.4
  Si2
Si
0.1915 0.1915 0.25 0.72 2.4
  Ge2
Ge
0.1915 0.1915 0.25 0.28 2.4
  Si3
Si
0 0.1229 0.116 0.77 2.4
  Ge3
Ge
0 0.1229 0.116 0.23 2.4
  O1
O
0 0 0.1303 1 2.4
  O2
O
0.0994 0.1764 0.1705 1 2.4
  O3
O
0.3486 0 0.1278 1 2.4
  O4
O
0.5 0.1481 0.1555 1 2.4
  O5
O
0.301 0.1772 0.1954 1 2.4
  O6
O
0.3543 0.1583 0 1 2.4
  O7
O
0 0.1635 0 1 2.4