Database of Zeolite Structures
 
Framework Type POR
Powder Diffraction Pattern for PST-14
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 -4 21 c   (# 114)   
  Cell parameters: a = 14.2913 Å b = 14.2913Å c = 17.9324 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Al32P32O128]-POR
  Refinement: X-ray synchrotron Rietveld refinement, RI=0.087, Rwp=0.069
  Reference: Seo, S., Yang, T., Shin, J., Jo, D., Zou, X. and Hong, S.B.
Angew. Chem. Int. Ed., 57, 3727-3732 (2018)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al1
Al
0.1001 0.3844 0.4203 1 1
  Al2
Al
0.2406 0.2332 0.1611 1 1
  Al3
Al
0.237 0.1096 0.4573 1 1
  Al4
Al
0.3777 0.4012 0.4209 1 1
  P5
P
0.2449 0.2703 0.3353 1 1
  P6
P
0.3887 0.1021 0.0717 1 1
  P7
P
0.1059 0.1105 0.0843 1 1
  P8
P
0.2732 0.3938 0.0511 1 1
  O9
O
0.3624 -0.0024 0.061 1 2.23
  O10
O
0.1622 0.3366 0.3455 1 2.23
  O11
O
0.4845 0.1051 0.1099 1 2.23
  O12
O
0.2011 0.4018 -0.0102 1 2.23
  O13
O
0.2576 0.2425 0.2547 1 2.23
  O14
O
0.2409 0.3396 0.1184 1 2.23
  O15
O
0.3251 0.1578 0.1234 1 2.23
  O16
O
0.1353 0.1779 0.145 1 2.23
  O17
O
0.3333 0.3246 0.3573 1 2.23
  O18
O
0.235 0.1834 0.382 1 2.23
  O19
O
0.3465 0.1079 0.4974 1 2.23
  O20
O
1.0002 0.1019 0.0879 1 2.23
  O21
O
0.134 0.1484 0.009 1 2.23
  O22
O
0.1533 0.016 0.0955 1 2.23
  O23
O
0.3612 0.3498 0.0199 1 2.23
  O24
O
0.2079 -0.0033 0.4253 1 2.23


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