Database of Zeolite Structures
 
Framework Type FAR
Powder Diffraction Pattern for Farneseite
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   (# 176)   
  Cell parameters: a = 12.8784 Å b = 12.8784Å c = 37.0078 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(Na,K)46 Ca10(SO4)12(H2O)6 | [Al42Si42O168]-FAR
  Refinement: X-ray single crystal refinement, R1=0.0765, wR2 = 0.2117 (for I>2 sigma(I))
  Reference: Cámara, F., Bellatreccia, F., Della Ventura, G. and Mottana, A.
Eur. J. Mineral., 17, 839-846 (2005)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al1
Al
0.6692 0.0828 0.4659 1 1.263312
  Al2
Al
0.2524 0.0028 0.3922 1 1.105398
  Al3
Al
0.5897 -0.0868 0.3213 1 0.868527
  Al4
Al
0.2523 -0.0051 0.25 1 0.78957
  Si1
Si
0.3371 -0.0813 0.3213 1 0.868527
  Si2
Si
0.7505 -0.0015 0.3934 1 1.026441
  Si3
Si
0.4151 0.0832 0.4649 1 1.105398
  Si4
Si
0.2524 0.2507 0.25 1 0.78957
  S1
S
0 0 0.5 1 4.342635
  S2
S
0.666667 0.333333 0.3794 1 2.684538
  S3
S
0.666667 0.333333 0.25 1 2.684538
  S4
S
0.333333 0.666667 0.4247 0.134 3.94785
  K1
K
0.4372 0.219 0.318 0.912 2.763495
  Na1A
Na
0.5054 0.007 0.3927 0.864 1.105398
  Na1B
Na
0.524 0.047 0.3887 0.292 2.36871
  Na1C
Na
0.476 -0.058 0.4015 0.102 3.079323
  Na2A
Na
0.333333 0.666667 0.3036 0.249 8.211528
  Na2B
Na
0.333333 0.666667 0.3479 0.465 3.94785
  Na3A
Na
0.68 -0.1605 0.4649 0.451 3.000366
  Na3B
Na
0.597 -0.2044 0.4543 0.235 3.395151
  Na3C
Na
0.736 -0.1318 0.4718 0.357 2.842452
  Na4A
Na
0 0 0.3832 0.105 2.289753
  Na4B
Na
0 0 0.4144 0.805 4.500549
  Na5A
Na
0 0 0.25 0.12 0.868527
  Na5B
Na
0 0 0.2652 0.468 3.000366
  Na6
Na
0.5143 0.0227 0.25 1.05 2.763495
  Ca1
Ca
0.666667 0.333333 0.4798 0.76 2.447667
  O1
O
0.324 -0.0134 0.3561 1 3.474108
  O2
O
0.6847 0.0187 0.4268 1 3.868893
  O3
O
0.7839 0.2269 0.4734 1 3.316194
  O4
O
0.2387 -0.2218 0.3203 1 2.131839
  O5
O
0.4662 -0.0702 0.3251 1 3.94785
  O6
O
0.5417 0.0902 0.462 1 3.474108
  O7
O
0.6657 -0.0189 0.3603 1 3.789936
  O8
O
0.6668 0.0002 0.5025 1 3.316194
  O9
O
0.3477 0.0316 0.4282 1 3.237237
  O10
O
0.3341 -0.0132 0.2862 1 3.079323
  O11
O
0.7841 -0.1015 0.25 1 1.894968
  O12
O
0.2611 0.1324 0.25 1 3.789936
  O13
O
0.2209 0.1157 0.3873 1 4.895334
  O14
O
0.6708 -0.0068 0.2842 1 3.789936
  O15
O
0.7573 -0.119 0.403 1 3.553065
  O30
O
0.666667 0.333333 0.4196 1 4.974291
  O31
O
0.6074 0.2101 0.3665 1 4.73742
  O32
O
0.666667 0.333333 0.2835 1 3.94785
  O33
O
0.5994 0.2156 0.2661 1 3.94785
  O34
O
0.4018 -0.2033 0.4094 1 6.079689
  O35
O
0.333333 0.666667 0.4604 1 3.94785
  O36
O
0.8998 -0.0076 0.4803 1 3.94785
  Cl1
Cl
0.3176 -0.3024 0.4306 0.216 3.94785
  W1
O2-(H2O)
0.36 -0.407 0.25 0.266 3.94785
  W2
O2-(H2O)
0 0 0.3238 0.357 3.94785


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