Database of Zeolite Structures
 
Framework Type STI
Powder Diffraction Pattern for Stellerite
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: F m m m   (# 69)   
  Cell parameters: a = 13.599 Å b = 18.222Å c = 17.863 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Al15.86Fe0.12Si56.04O144]-STI
  Refinement: X-ray single crystal refinement, Rw=0.082
  Reference: Galli, E. and Alberti, A.
Bull. Soc. fr. Minéral. Cristallogr., 98, 11-18 (1975)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  CA1
Ca
0.5 0 0.291 1 3.23
  SI1
Si
0.3857 0.3072 0.3769 0.778 0.78
  SI3
Si
0.3013 0.4112 0.5 0.778 0.85
  SI4
Si
0.3883 0.1833 0.5 0.778 0.83
  SI5
Si
0.25 0.25 0.25 0.778 1.04
  AL1
Al
0.3857 0.3072 0.3769 0.222 0.78
  AL3
Al
0.3013 0.4112 0.5 0.222 0.85
  AL4
Al
0.3883 0.1833 0.5 0.222 0.83
  AL5
Al
0.25 0.25 0.25 0.222 1.04
  O1
O
0.3175 0.3046 0.3018 1 2.46
  O3
O
0.3721 0.2321 0.4251 1 3.07
  O4
O
0.3577 0.3802 0.4239 1 2.87
  O7
O
0.5 0.3141 0.3493 1 2.1
  O8
O
0.3135 0.1129 0.5 1 2.37
  O9
O
0.31 0.5 0.5 1 2.44
  O10
O
0.5 0.1495 0.5 1 2.13
  H2O1
O2-(H2O)
0.395 0.098 0.313 0.2 4.9
  H2O2
O2-(H2O)
0.5 0.128 0.303 0.8 7.8
  H2O3
O2-(H2O)
0.459 0 0.423 0.37 3.3
  H2O4
O2-(H2O)
0.376 0 0.39 0.45 13
  H2O5
O2-(H2O)
0.459 0.5 0.339 0.43 4.5
  H2O6
O2-(H2O)
0.368 0.5 0.312 0.62 10.8
  H2O7
O2-(H2O)
0.321 0.056 0.288 0.2 9.1