Database of Zeolite Structures
 
Framework Type AFR
Powder Diffraction Pattern for Tetrapropylammonium SAPO-40
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 c c n   (# 56)   
  Cell parameters: a = 21.9443 Å b = 13.6911Å c = 14.2486 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(TPA+)2 (OH)2|2 [Si4Al14P14O64]2-AFR
TPA+ = C12H28N+ = tetrapropylammonium ion
= tetrapropylazanium
SMILES: CCC[N+](CCC)(CCC)CCC   Images:  stick or 3D
  Refinement: X-ray Rietveld refinement, Rexp=0.149, Rwp=0.161, RF=0.066
  Reference: McCusker, L.B. and Baerlocher, Ch.
Microporous Materials, 6, 51-54 (1996)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al1
Al
0.086 0.1417 0.2174 1 1.03
  Al2
Al
0.1778 0.3624 0.0553 1 1.03
  Al3
Al
-0.0119 0.3639 0.0615 1 1.03
  Al4
Al
0.0833 0.0482 -0.0764 1 1.03
  P1
P
0.0858 0.3652 0.2198 1 1.03
  P2
P
0.1804 0.1295 0.0587 1 1.03
  P3
P
-0.0125 0.142 0.0587 1 1.03
  P4
P
0.0836 0.4489 -0.0808 1 1.03
  O1
O
0.0954 0.2605 0.2514 1 0.79
  O2
O
0.1471 0.105 0.1506 1 0.79
  O3
O
0.0207 0.1285 0.1529 1 0.79
  O4
O
0.0812 0.0682 0.3134 1 0.79
  O5
O
0.1372 0.3945 0.1554 1 0.79
  O6
O
0.0265 0.377 0.1677 1 0.79
  O7
O
0.0857 0.4322 0.3036 1 0.79
  O8
O
0.1751 0.2388 0.0401 1 0.79
  O9
O
0.2525 0.4007 0.0687 1 0.79
  O10
O
0.1454 0.419 -0.041 1 0.79
  O11
O
0.1521 0.0719 -0.0229 1 0.79
  O12
O
-0.0369 0.246 0.0526 1 0.79
  O13
O
0.0341 0.3867 -0.0342 1 0.79
  O14
O
-0.0741 0.4414 0.0607 1 0.79
  O15
O
0.0297 0.1238 -0.026 1 0.79
  O16
O
-0.0659 0.072 0.055 1 0.79
  N
N
0.25 -0.25 -0.008 1 5.53
  C1
C
0.1994 -0.2871 0.0541 1 5.53
  C2
C
0.1726 -0.2012 0.113 1 5.53
  C3
C
0.1186 -0.2388 0.1727 1 5.53
  C4
C
0.2243 -0.169 -0.0669 1 5.53
  C5
C
0.273 -0.1304 -0.1357 1 5.53
  C6
C
0.2487 -0.0377 -0.1838 1 5.53
  H11
H
0.1665 -0.316 0.0142 1 4.74
  H12
H
0.2158 -0.3382 0.0972 1 4.74
  H21
H
0.158 -0.1485 0.0698 1 4.74
  H22
H
0.2049 -0.1744 0.1552 1 4.74
  H31
H
0.1332 -0.2913 0.216 1 4.74
  H32
H
0.0863 -0.2656 0.1304 1 4.74
  H33
H
0.1014 -0.1836 0.2103 1 4.74
  H41
H
0.2107 -0.1145 -0.025 1 4.74
  H42
H
0.1886 -0.194 -0.1032 1 4.74
  H51
H
0.3111 -0.1145 -0.1004 1 4.74
  H52
H
0.2819 -0.1812 -0.1841 1 4.74
  H61
H
0.2307 0.0069 -0.1353 1 4.74
  H62
H
0.2165 -0.0559 -0.2303 1 4.74
  H63
H
0.2828 -0.0035 -0.2167 1 4.74


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