Database of Zeolite Structures
 
Framework Type AFV
Powder Diffraction Pattern for AlPO-57
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 -3 c 1   (# 165)   
  Cell parameters: a = 13.3538 Å b = 13.3538Å c = 25.5664 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(DEDMA+)4.05|2 [Zn4.35Al10.65P15O60]2-AFV
DEDMA+ = C6H14N+ = diethyldimethylammonium ion
= diethyl(dimethyl)azanium
SMILES: CC[N+](C)(C)CC
;Images:  stick or 
  Refinement: X-ray synchrotron Rietveld refinement, Rwp=0.088,Rp=0.07
  Reference: Broach, R.W., Greenlay, N., Jakubszak, P., Knight, L.M., Miller, S.R., Mowat, J.P.S., Stanczyk, J. and Lewis, G.J.
Microporous Mesoporous Mat., 189, 49-63 (2014)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al1
Al
0.4363 0.0971 0.04256 0.681 1.87
  Al2
Al
0.428 0.0958 0.66266 0.706 1.87
  Al3
Al
0.2386 0 0.25 0.768 1.87
  Zn1
Zn
0.4363 0.0971 0.04256 0.319 1.87
  Zn2
Zn
0.428 0.0958 0.66266 0.294 1.87
  Zn3
Zn
0.2386 0 0.25 0.232 1.87
  P1
P
0.4328 0.0957 0.16184 1 1.87
  P2
P
0.4299 0.1016 0.53896 1 1.87
  P3
P
0.2439 0 0.75 1 1.87
  O1
O
0.3419 -0.0012 0.5066 1 3
  O2
O
0.5838 0.1398 0.0281 1 3
  O3
O
0.4061 0.2097 0.027 1 3
  O4
O
0.3927 0.0454 0.1075 1 3
  O5
O
0.2179 0.1222 0.2573 1 3
  O6
O
0.5462 0.0744 0.681 1 3
  O7
O
0.4712 0.247 0.6692 1 3
  O8
O
0.2963 0.0046 0.6973 1 3
  O9
O
0.3333 0.0179 0.1969 1 3
  O10
O
0.3898 0.0665 0.59434 1 3
  N1
N
0.0698 -0.0326 0.1039 0.33333 3.95
  C11
C
0.0534 0.0504 0.0703 0.5 3.95
  C12
C
0.077 -0.132 0.0785 0.5 3.95
  C13
C
-0.0251 -0.0739 0.1441 0.444 3.95
  C14
C
0.1889 0.0149 0.1281 0.444 3.95
  C15
C
-0.1442 -0.093 0.1345 0.444 3.95
  C16
C
0.11 0.1764 0.0846 0.444 3.95
  N2
N
0.3242 0.6893 0.1758 0.3333 3.95
  C21
C
0.243 0.739 0.1751 0.5 3.95
  C22
C
0.4097 0.7527 0.1308 0.5 3.95
  C23
C
0.237 0.5613 0.1672 0.444 3.95
  C24
C
0.3783 0.712 0.2298 0.444 3.95
  C25
C
0.227 0.754 0.1173 0.444 3.95
  C26
C
0.189 0.54 0.112 0.444 3.95


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