Database of Zeolite Structures
 
Framework Type GIS
Powder Diffraction Pattern for Gismondine
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 =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: P 1 1 21/a   (# 14)   
  Cell parameters: a = 9.843 Å b = 10.023Å c = 10.616 Å
    α = 90° β = 90° γ = 92.417 °
  Chemical Formula |Ca4 (H2O)16 | [Al8Si8O32]-GIS
  Refinement: X-ray single crystal refinement, Rw=0.04
  Comment: unique axis c, cell choice 1
  Reference: Fischer, K. and Schramm, V.
Adv. Chem. Ser., 101, 250-258 (1971)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  CA
Ca
0.3537 0.7192 0.0764 0.92 1.39
  SI1
Si
0.18142 0.4147 0.11288 1 0.55
  SI2
Si
0.16038 0.9082 0.87012 1 0.48
  SI3
Si
0.16921 0.09656 0.11329 0.2 0.32
  AL1
Al
0.16921 0.09656 0.11329 0.8 0.32
  AL2
Al
0.149 0.59053 0.8669 1 0.52
  O1
O
0.9996 0.0787 0.1562 1 1.74
  O2
O
0.2125 0.2624 0.0763 1 1.85
  O3
O
0.0254 0.4361 0.1485 1 0.99
  O4
O
0.3037 0.245 0.4027 1 1.48
  O5
O
0.2136 0.9994 0.9861 1 0.85
  O6
O
0.2595 0.0449 0.2437 1 0.82
  O7
O
0.2777 0.4645 0.2288 1 0.91
  O8
O
0.2253 0.5107 0.9944 1 1.21
  H2O1
O2-(H2O)
0.5023 0.2596 0.1048 0.88 2.22
  H2O2
O2-(H2O)
0.541 0.5914 0.1262 1 3.62
  H2O3
O2-(H2O)
0.502 0.9113 0.1174 0.95 2.13
  H2O4
O2-(H2O)
0.2306 0.7732 0.2369 0.61 7.72
  H2O5
O2-(H2O)
0.4028 0.7407 0.318 0.48 4.11
  H2O6
O2-(H2O)
0.1326 0.762 0.1794 0.4 17.25


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)