Database of Zeolite Structures
 
Framework Type ISV
Powder Diffraction Pattern for ITQ-7, Siliceous, Calcined
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 = 12.8528 Å b = 12.8528Å c = 25.2136 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Si64O128]-ISV
  Refinement: X-ray Rietveld refinement, Rp = 0.0827, Rwp = 0.1076, Rb = 0.0626
  Reference: Villaescusa, L.A., Barrett, P.A. and Camblor, M.A.
Angew. Chem. Int. Ed., 38, 1997-2000 (1999)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.1192 0.1146 0.06251 1 0
  Si2
Si
0.3062 0.2511 0.90459 1 0
  Si3
Si
0.5 0.1167 0.06146 1 0
  Si4
Si
0.3822 0.3849 0.18813 1 0
  Si5
Si
0.3793 0.388 0 1 0
  O1
O
0.1426 0.1313 0 1 0
  O2
O
0.1512 0 0.0788 1 0
  O3
O
0 0.1379 0.0742 1 0
  O4
O
0.2002 0.1888 0.087 1 0
  O5
O
0.3996 0.1685 0.9116 1 0
  O6
O
0.3197 0.3334 0.9486 1 0
  O7
O
0.3205 0.3027 0.8453 1 0
  O8
O
0.5 0 0.0759 1 0
  O9
O
0.5 0.1373 0 1 0
  O10
O
0.5 0.3733 0 1 0
  O11
O
0.3327 0.5 0 1 0
  O12
O
0.3584 0.3584 0.25 1 0
  O13
O
0.5 0.3626 0.1782 1 0
  O14
O
0.3552 0.5 0.1725 1 0