Database of Zeolite Structures
 
Framework Type PON
Powder Diffraction Pattern for IST-1
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 a 21   (# 29)   
  Cell parameters: a = 9.6152 Å b = 8.6702Å c = 16.2196 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(MA)4 (MAH+)4 (OH)4 | [Al12P12O48]-PON
MA = CH5N = methylamine = methanamine
SMILES: CN   Images:  stick or 3D
MAH+ = CH6N+ = methylammonium ion = methylazanium
SMILES: C[NH3+]   Images:  stick or 3D
  Refinement: X-ray Rietveld refinement, Rwp = 0.125, Rexp = 0.043
  Reference: Jorda, J.L., McCusker, L.B., Baerlocher, Ch., Morais, C.M., Rocha, J., Fernandez, C., Borges, C., Lourenco, J.P., Ribeiro, M.F. and Gabelica, Z.
Microporous Mesoporous Mat., 65, 43-57 (2003)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al1
Al
0.195 0.8346 0.3921 1 0.43
  Al2
Al
0.0171 0.6502 0.104 1 0.43
  Al3
Al
0.178 0.4521 0.3614 1 0.43
  P1
P
0.038 0.3284 0.7909 1 0.43
  P2
P
0.1877 0.5844 0.5345 1 0.43
  P3
P
0.0259 0.1513 0.4455 1 0.43
  O1
O
0.3738 0.896 0.4306 1 0.59
  O2
O
0.147 0.732 0.4927 1 0.59
  O3
O
0.0188 0.7988 0.3478 1 0.59
  O4
O
0.1226 0.0127 0.4409 1 0.59
  O5
O
0.2011 0.3396 0.8031 1 0.59
  O6
O
0.974 0.4831 0.807 1 0.59
  O7
O
0.0198 0.278 0.7014 1 0.59
  O8
O
-0.0371 0.789 0.0367 1 0.59
  O9
O
0.1931 0.6098 0.0977 1 0.59
  O10
O
0.94 0.4761 0.0856 1 0.59
  O11
O
0.0676 0.276 0.3868 1 0.59
  O12
O
0.2282 0.4627 0.4698 1 0.59
  O13
O
0.2607 0.6465 0.3459 1.125 0.59
  C1
C
0.1528 0.9036 0.7281 1.5 3.95
  N1
N
0.2603 0.9621 0.7855 1.29 3.95
  C2
C
0.1442 0.1472 0.1047 1.5 3.95
  N2
N
0.1317 0.1829 0.0146 1.43 3.95


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