Database of Zeolite Structures
 
Framework Type PTO
Powder Diffraction Pattern for PST-31, calcined rehydrated
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 =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: P 1 21/c 1   (# 14)   
  Cell parameters: a = 13.8222 Å b = 14.3797Å c = 17.2724 Å
    α = 90° β = 128.972° γ = 90 °
  Chemical Formula |H2.8(H2O)9.7| [Al2.8Si45.2O96]-PTO
  Refinement: X-ray synchrotron Rietveld refinement, RI=0.0441, Rp=0.0446, Rwp=0.0570
  Reference: Jo, D., Zhang, Y., Lee, J.H., Mayoral, A., Shin, J., Kang, N.Y., Park, Y.-K., Hong, S.B.
Angew. Chem. Int. Ed., 60, 5936-5940 (2021)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.3282 0.4363 0.0473 1 1
  Si2
Si
0.5988 0.1091 0.3302 1 1
  Si3
Si
0.4379 0.0995 0.1028 1 1
  Si4
Si
0.286 0.5823 0.5004 1 1
  Si5
Si
0.2701 0.7979 0.1442 1 1
  Si6
Si
0.6052 0.3794 0.1415 1 1
  Si7
Si
0.2303 0.0523 0.3297 1 1
  Si8
Si
0.3824 0.2055 0.3161 1 1
  Si9
Si
0.2606 0.2486 0.0971 1 1
  Si10
Si
0.0076 0.3493 0.4781 1 1
  Si11
Si
0.0117 0.5295 0.3789 1 1
  Si12
Si
0.5543 0.2068 0.0174 1 1
  O1
O
0.3164 0.5279 0.0927 1 1.36
  O2
O
0.47128 0.4234 0.0935 1 1.36
  O3
O
0.2438 0.0545 0.42895 1 1.36
  O4
O
0.2837 0.34865 0.0729 1 1.36
  O5
O
0.5389 0.0746 0.21962 1 1.36
  O6
O
0.313 0.69682 0.1391 1 1.36
  O7
O
0.48961 0.138 0.3348 1 1.36
  O8
O
0.3735 0.00738 0.0397 1 1.36
  O9
O
0.3369 0.1709 0.0877 1 1.36
  O10
O
0.5067 0.1494 0.06647 1 1.36
  O11
O
0.7013 0.3723 0.40808 1 1.36
  O12
O
0.1461 0.5525 0.4136 1 1.36
  O13
O
0.6748 0.1575 0.0434 1 1.36
  O14
O
0.6559 0.3255 0.24112 1 1.36
  O15
O
0.1236 0.7951 0.0889 1 1.36
  O16
O
0.6987 0.4622 0.1668 1 1.36
  O17
O
0.5929 0.31044 0.0633 1 1.36
  O18
O
0.2899 0.1438 0.3221 1 1.36
  O19
O
0.0861 0.0436 0.2382 1 1.36
  O20
O
0.3057 0.2511 0.20873 1 1.36
  O21
O
0.4453 0.2856 0.39909 1 1.36
  O22
O
0.1154 0.2254 0.0209 1 1.36
  O23
O
0.0101 0.4234 0.4091 1 1.36
  O24
O
0.0232 0.0979 0.06741 1 1.36
  Ow1
O
0.8516 0.9935 0.2823 1 6.3
  Ow2
O
1.0128 0.2974 0.2021 1 6.3
  Ow3
O
0.9768 0.4133 0.0524 1 6.3