Database of Zeolite Structures
 
Framework Type AFG
Powder Diffraction Pattern for Afghanite
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 63 m c   (# 186)   
  Cell parameters: a = 12.761 Å b = 12.761Å c = 21.416 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |Ca9.8Na22 Cl2(SO4)5.3CO3(H2O)4 | [Al24Si24O96]-AFG
  Refinement: X-ray single crystal refinement, R=0.069
  Reference: Pobedimskaya, E.A., Rastsvetaeva, R.K., Terent’eva, L.E. and Sapozhnikov, A.N.
Dokl. Akad. Nauk SSSR, 320, 882-886 (1991)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Na1
Na
0.216 -0.216 0.375 0.9 2.3
  Na2
Na
0.2238 -0.2238 0.1346 0.66 3.05
  Na3
Na
0.4707 0.5293 0.2482 0.85 2.59
  Na4
Na
0.4907 -0.4907 0.0064 0.83 2.92
  Na5
Na
0.4034 0.2017 0.6157 0.33 2.84
  Na6
Na
0.34 0.17 0.89 0.1 2.48
  Ca1
Ca
0.3333 0.6667 0.6226 1 1.47
  Ca2
Ca
0.3333 0.6667 0.8663 1 2.25
  Ca3
Ca
0 0 0.2594 1 0.88
  Ca4
Ca
0 0 0.0079 1 1.01
  Ca5
Ca
0.5162 0.0325 -0.0015 0.16 0.36
  Ca6
Ca
0.5051 0.0101 0.7422 0.14 0.87
  Si1
Si
0.2586 0.0061 0.502 0.5 0.59
  Si2
Si
0.0746 0.41 0.8758 0.5 1.2
  Si3
Si
0.0001 0.2572 0.2517 0.5 0.73
  Si4
Si
0.077 0.4091 0.6281 0.5 0.56
  Al1
Al
0.2586 0.0061 0.502 0.5 0.59
  Al2
Al
0.0746 0.41 0.8758 0.5 1.2
  Al3
Al
0.0001 0.2572 0.2517 0.5 0.73
  Al4
Al
0.077 0.4091 0.6281 0.5 0.56
  O1
O
0.3332 0.3169 0.6838 1 1.94
  O2
O
0.3481 0.3434 0.8107 1 0.5
  O3
O
0.1186 -0.1186 0.7533 1 1.89
  O4
O
0.3286 0.3309 0.4326 1 1.78
  O5
O
0.3453 0.3363 0.0586 1 1.79
  O6
O
0.1184 -0.1184 0.0009 1 0.13
  O7
O
0.1101 -0.1101 0.4935 1 4.05
  O8
O
0.1132 -0.1132 0.2445 1 1.22
  O9
O
0.449 -0.449 0.6177 1 1.19
  O10
O
0.4589 -0.4589 0.8715 1 1.51
  O11
O
0.212 -0.212 0.6247 1 1.97
  O12
O
0.2222 -0.2222 0.8677 1 0.88
  S1
S
0.3333 0.6667 0.2507 0.9 2.63
  S2
S
0.3333 0.6667 0.4598 1 2.23
  S3
S
0.3333 0.6667 0.0359 0.75 2.17
  O13
O
0.3333 0.6667 0.9688 1 3.67
  O15
O
0.6116 -0.6116 -0.0661 1 4.33
  O17
O
0.561 0.281 0.719 0.27 2.24
  O18
O
0.545 0.272 0.78 0.33 2.77
  O19
O
0.603 0.206 0.551 0.41 2.29
  O20
O
0.613 0.227 0.802 0.33 4.59
  Cl
Cl
0 0 0.1257 1 3.1
  O21
O
0.636 0.272 0.0163 0.33 3.45
  H2O14
O2-(H2O)
0.3333 0.6667 0.7474 1 3.31
  H2O16
O2-(H2O)
0 0 0.3766 1 5.89


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