Database of Zeolite Structures
 
Framework Type GIS
Powder Diffraction Pattern for Garronite
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: I -4 m 2   (# 141)   
  Cell parameters: a = 9.9266 Å b = 9.9266Å c = 10.3031 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray Rietveld refinement, Rexp=0.047, Rwp=0.127, RF2=0.111
  Reference: Artioli, G.
Am. Mineral., 77, 189-196 (1992)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA1
Na
0 0.281 0.223 0.1 6.32
  CA1
Ca
0 0.352 0.094 0.197 8.69
  CA2
Ca
0 0.238 0.107 0.155 8.69
  SI1
Si
0.1607 0.1607 0.5 0.65 3.08
  SI2
Si
0.3421 0.1579 0.25 0.65 4.03
  AL1
Al
0.1607 0.1607 0.5 0.35 3.08
  AL2
Al
0.3421 0.1579 0.25 0.35 4.03
  O11
O
0.1746 0 0.5351 1 2.68
  O12
O
0.3078 0 0.2192 1 2.53
  O2
O
0.2922 0.2488 0.1244 1 6.71
  H2O1
O2-(H2O)
0 0 0.159 1 9.24
  H2O21
O2-(H2O)
0.105 0.395 0.25 0.14 2.05
  H2O22
O2-(H2O)
0.161 0.433 0.234 0.24 2.05
  H2O3
O2-(H2O)
0 0.173 0.981 0.39 16.58