Database of Zeolite Structures
 
Framework Type EMT
Powder Diffraction Pattern for EMC-2, Partially Dehydrated
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 m c   (# 194)   
  Cell parameters: a = 17.3741 Å b = 17.3741Å c = 28.3646 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |Na20 (18-crown-6)4 (H2O)58| [Al20Si76O192]-EMT
18-crown-6 = C12H24O6 = 18-crown-6 ether
= 1,4,7,10,13,16-hexaoxacyclooctadecane
SMILES: C1COCCOCCOCCOCCOCCO1   Images:  stick or 3D
  Refinement: X-ray Rietveld refinement, Rexp=0.037, Rwp=0.186, RF=0.068
  Reference: Baerlocher, Ch., McCusker, L.B. and Chiappetta, R.
Microporous Materials, 2, 269-280 (1994)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  SI1
Si
0.37 0.096 0.018 0.792 1.34
  AL1
Al
0.37 0.096 0.018 0.208 1.34
  SI2
Si
0.429 0.037 0.108 0.792 1.34
  AL2
Al
0.429 0.037 0.108 0.208 1.34
  SI3
Si
0.488 0.155 -0.07 0.792 1.34
  AL3
Al
0.488 0.155 -0.07 0.208 1.34
  SI4
Si
0.489 0.154 0.195 0.792 1.34
  AL4
Al
0.489 0.154 0.195 0.208 1.34
  O1
O
0.459 0.13 -0.015 1 1.11
  O2
O
0.288 0 0 1 1.11
  O3
O
0.333 0.167 0.015 1 1.11
  O4
O
0.396 0.088 0.073 1 1.11
  O5
O
0.427 0.069 0.162 1 1.11
  O6
O
0.361 -0.071 0.105 1 1.11
  O7
O
0.531 0.063 0.093 1 1.11
  O8
O
0.473 0.236 -0.087 1 1.11
  O9
O
0.594 0.188 -0.075 1 1.11
  O10
O
0.478 0.239 0.179 1 1.11
  O11
O
0.592 0.183 0.186 1 1.11
  O12
O
0.46 0.127 0.25 1 1.11
  O13
O
0.409 0.591 0.25 1 4.97
  O14
O
0.561 0.781 0.205 0.5 4.97
  O15
O
0.103 0.206 0.094 0.5 4.97
  O16
O
0.17 0.085 0.137 0.5 4.97
  C1
C
0.498 0.63 0.235 0.75 4.97
  C2
C
0.511 0.689 0.192 0.75 4.97
  C3
C
0.176 0.19 0.149 1 4.97
  H2O1
O2-(H2O)
0.717 0.283 0.073 0.667 4.97
  H2O2
O2-(H2O)
0.333 -0.333 0.003 0.65 4.97
  H2O3
O2-(H2O)
0.106 0.007 0.044 0.5 4.97
  Na1
Na
0.333 0.667 0.111 0.5 3
  Na2
Na
0.667 0.333 0.156 0.5 3
  Na3
Na
0.344 0.172 0.11 0.5 3
  Na4
Na
0 0 0.132 0.5 3
  Na5
Na
0.333 0.667 0.25 1 3
  Na6
Na
-0.404 0.192 0.034 0.5 3


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