Database of Zeolite Structures
 
Framework Type DAC
Powder Diffraction Pattern for Dachiardite
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: C 1 2/m 1   (# 12)   
  Cell parameters: a = 18.676 Å b = 7.518Å c = 10.246 Å
    α = 90° β = 107.87° γ = 90 °
  Chemical Formula |(Ca0.5,K,Na)5 (H2O)12 | [Al5Si19O48]-DAC
  Refinement: X-ray single crystal refinement, Rw=0.06
  Comment: unique axis b, cell choice 1
  Reference: Vezzalini, G.
Z. Kristallogr., 166, 63-71 (1984)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  K1
K
0.4544 0 0.4626 0.156 10.3
  CA
Ca
-0.0091 0.2598 0.1297 0.345 7.8
  SI11
Si
0.2905 0.2084 0.1496 0.4 1.2
  SI12
Si
0.2846 0.2053 0.166 0.4 1.1
  SI21
Si
0.1914 0.2901 0.3371 0.4 1.3
  SI22
Si
0.1929 0.2978 0.3714 0.4 1
  SI3
Si
0.0964 0 0.7007 0.8 1.1
  SI4
Si
0.0816 0 0.3793 0.8 1.2
  AL11
Al
0.2905 0.2084 0.1496 0.1 1.2
  AL12
Al
0.2846 0.2053 0.166 0.1 1.1
  AL21
Al
0.1914 0.2901 0.3371 0.1 1.3
  AL22
Al
0.1929 0.2978 0.3714 0.1 1
  AL3
Al
0.0964 0 0.7007 0.2 1.1
  AL4
Al
0.0816 0 0.3793 0.2 1.2
  O1
O
0.3636 0.3239 0.2168 1 3.3
  O2
O
0.1162 0.177 0.3265 1 3.1
  O31
O
0.2188 0.2642 0.207 0.5 2.4
  O32
O
0.2382 0.237 0.2652 0.5 4.3
  O4
O
0.1002 0 0.5457 1 4.3
  O5
O
0.1688 0.5 0.3487 1 4
  O6
O
0.3098 0 0.1759 1 3.5
  O7
O
0.2335 0.2452 0.0131 0.5 3.2
  O8
O
0.2427 0.2777 0.5249 0.5 2.9
  O9
O
0.0103 0 0.708 1 1.9
  H2O1
O2-(H2O)
-0.0084 0.5 0.2668 1 5.4
  H2O2
O2-(H2O)
0.0884 0 0.033 0.5 6.7
  H2O3
O2-(H2O)
0.0694 0.1037 0.0261 0.25 7.5
  H2O4
O2-(H2O)
0.0724 0.3931 0.0258 0.25 6.5
  H2O5
O2-(H2O)
0.086 0.5 0.031 0.5 6


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