Database of Zeolite Structures
 
Framework Type IFW
Powder Diffraction Pattern for ITQ-52 (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: C 1 2/m 1   (# 12)   
  Cell parameters: a = 21.4008 Å b = 17.9064Å c = 12.3678 Å
    α = 90° β = 125.09° γ = 90 °
  Chemical Formula [B3.8Si60.2O128]-IFW
  Refinement: X-ray Rietveld refinement, Rwp=0.110,RB=0.064,Rexp=0.039
  Comment: transformed to standard setting
  Reference: Jorda, J.L.
private communication , , (2013)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  O1
O
0.5941 0.3101 0.4307 1 3.95
  O2
O
0.9873 0.7156 0.3025 1 3.95
  O3
O
0.3991 0.8178 0.4579 1 3.95
  O4
O
0.9022 0.3332 0.0622 1 3.95
  O5
O
0.0271 0.5721 0.7361 1 3.95
  O6
O
0.1439 0.3487 0.784 1 3.95
  O7
O
0.8852 0.5724 0.8869 1 3.95
  O8
O
0.1342 0.2841 0.1698 1 3.95
  O9
O
0.1963 0.4279 0.6785 1 3.95
  O10
O
0.2423 0.7097 0.7475 1 3.95
  O11
O
0.1751 0.826 0.3351 1 3.95
  O12
O
0.1692 0.0698 0.4726 1 3.95
  O13
O
0.754 0.805 0.4103 1 3.95
  O14
O
0.5 0.2866 0.5 1 3.95
  O15
O
0.5 0.835 0 1 3.95
  O16
O
0.9175 0.5 0.5309 1 3.95
  O17
O
0.423 0 0.7476 1 3.95
  O18
O
0.7235 0 0.531 1 3.95
  O19
O
0.78 0.5 0.6827 1 3.95
  Si1
Si
0.1726 0.842 0.4603 1 3.12
  Si2
Si
0.0464 0.2512 0.4482 1 3.12
  Si3
Si
0.206 0.7564 0.2966 1 3.12
  Si4
Si
0.0707 0.3498 0.789 1 3.12
  Si5
Si
0.0878 0.3452 0.0557 1 3.12
  Si6
Si
0.1703 0.6546 0.6857 1 3.12
  Si7
Si
0.3284 0 0.4138 1 3.12
  Si8
Si
0.6305 0 0.2007 1 3.12
  Si9
Si
0.775 0 0.4755 1 3.12
  Si10
Si
0.9735 0.5 0.6896 1 3.12