Database of Zeolite Structures
 
Framework Type AVL
Powder Diffraction Pattern for AlPO-59
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 m 1   (# 164)   
  Cell parameters: a = 13.3756 Å b = 13.3756Å c = 36.2118 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(ETMA+)6|2 [Zn6.2Al14.8P21O84]2-AVL
ETMA+ = C5H14N+ = ethyltrimethylammonium ion
= ethyl(trimethyl)azanium
SMILES: CC[N+](C)(C)C
;Images:  stick or 
  Refinement: X-ray synchrotron Rietveld refinement, Rwp=0.0994,Rp=0.0784
  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
0.2379 1.0027 0.45792 0.706 1.78
  Al2
Al
0.9106 0.5743 0.68438 0.706 1.78
  Al3
Al
0.4291 0.0976 0.60431 0.706 1.78
  Al4
Al
0.7625 0 0.25 0.706 1.78
  Zn1
Zn
0.2379 1.0027 0.45792 0.294 1.78
  Zn2
Zn
0.9106 0.5743 0.68438 0.294 1.78
  Zn3
Zn
0.4291 0.0976 0.60431 0.294 1.78
  Zn4
Zn
0.7625 0 0.25 0.294 1.78
  P1
P
0.9994 0.7605 1.04042 1 1.93
  P2
P
0.3302 0.8912 0.81043 1 1.93
  P3
P
0.5733 0.9079 0.90053 1 1.93
  P4
P
0.245 0 0.25 1 1.93
  O1
O
0.3122 0.9978 0.28344 1 3.23
  O2
O
0.3001 0.9766 0.78957 1 3.23
  O3
O
0.2872 -0.0036 0.50254 1 3.23
  O4
O
0.7005 0.0145 1.07391 1 3.23
  O5
O
0.6633 0.0114 0.56906 1 3.23
  O6
O
0.7378 0.8831 1.05327 1 3.23
  O7
O
0.9275 0.5991 1.14921 1 3.23
  O8
O
0.9416 0.6178 0.6385 1 3.23
  O9
O
0.2228 0.4585 0.40484 1 3.23
  O10
O
0.906 0.1163 0.54777 1 3.23
  O11
O
0.4462 0.5455 0.912 1 3.23
  O12
O
0.2249 0.1028 0.2569 1 3.23
  O13
O
0.48316 0.23528 1.19932 1 3.23
  O14
O
0.5397 0.4731 0.69389 1 3.23
  N1
N
0.2932 0.5122 0.6703 0.3333 3.24
  C1A
C
0.3958 0.6258 0.6697 0.46634 3.24
  C1B
C
0.3263 0.4261 0.6787 0.46634 3.24
  C1C
C
0.2369 0.4863 0.6345 0.46634 3.24
  C1D
C
0.2149 0.5091 0.6984 0.41074 3.24
  C1E
C
0.2567 0.5992 0.7261 0.46634 3.24
  N2
N
0.2824 0.6258 0.51845 0.3333 3.24
  C2A
C
0.3481 0.7317 0.4975 0.46634 3.24
  C2B
C
0.2912 0.6524 0.5575 0.41074 3.24
  C2C
C
0.162 0.57 0.5072 0.46634 3.24
  C2D
C
0.3287 0.5499 0.5114 0.46634 3.24
  C2E
C
0.2461 0.5595 0.5843 0.46634 3.24
  N3
N
-0.0277 -0.0489 0.35458 0.3333 3.24
  C3A
C
-0.0714 -0.1728 0.3535 0.41074 3.24
  C3B
C
-0.1243 -0.0287 0.3576 0.46634 3.24
  C3C
C
0.0362 0.0036 0.3211 0.46634 3.24
  C3D
C
0.0478 0 0.3863 0.46634 3.24
  C3E
C
0.9073 -0.2292 0.3179 0.46634 3.24


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)