Database of Zeolite Structures
 
Framework Type STI
Powder Diffraction Pattern for Stilbite
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 = 13.64 Å b = 18.24Å c = 11.27 Å
    α = 90° β = 128° γ = 90 °
  Chemical Formula |Na4Ca8 (H2O)56 |1/2 [Al20Si52O144]1/2-STI
  Refinement: X-ray single crystal refinement, R=0.123
  Comment: unique axis b, cell choice 1
  Reference: Galli, E.
Acta Crystallogr., B27, 833-841 (1971)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA1
Na
0.5055 0.0659 0.0392 0.22 4.28
  CA1
Ca
0.2805 0 0.0949 1 2.15
  SI1
Si
0.483 0.3042 0.242 0.5 0.46
  SI2
Si
0.2653 0.3097 0.2619 0.73 0.33
  SI3
Si
0.1892 0.0893 0.4846 0.73 0.4
  SI4
Si
0.1124 0.3166 0.5013 1 0.43
  SI5
Si
0 0.261 0 0.5 0.42
  AL1
Al
0.483 0.3042 0.242 0.5 0.46
  AL2
Al
0.2653 0.3097 0.2619 0.27 0.33
  AL3
Al
0.1892 0.0893 0.4846 0.27 0.4
  AL5
Al
0 0.261 0 0.5 0.42
  O1
O
0.4645 0.2911 0.0842 1 1.4
  O2
O
0.1164 0.3162 0.1189 1 1.38
  O3
O
0.0512 0.2661 0.3516 1 2.03
  O4
O
0.0638 0.1199 0.3226 1 1.41
  O5
O
0.2935 0.2308 0.3453 1 2.01
  O6
O
0.3001 0.3796 0.3714 1 1.76
  O7
O
0.3406 0.3162 0.1914 1 1.4
  O8
O
0.3157 0.1119 0.5024 1 1.78
  O9
O
0.1863 0 0.4876 1 1.75
  O10
O
0 0.3509 0.5 1 1.15
  H2O1
O2-(H2O)
0.1347 0.0776 0.1067 0.84 7.45
  H2O2
O2-(H2O)
0.3306 0.1258 0.1013 0.91 4.71
  H2O3
O2-(H2O)
0.3691 0 0.3549 0.85 3.58
  H2O4
O2-(H2O)
0.5124 0 0.2416 1 9.98
  H2O5
O2-(H2O)
0.4028 0.5 0.1632 1 4.72
  H2O6
O2-(H2O)
0.1712 0.5 0.104 1 10.16