Database of Zeolite Structures
 
Framework Type PTT
Powder Diffraction Pattern for PST-33
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   (# 147)   
  Cell parameters: a = 12.9952 Å b = 12.9952Å c = 10.177 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |ASN+1.3Na2.7| [Si19.3Al4.7O48]-PTT
ASN+ = C8H16N+= 5-azoniaspiro[4.4]nonane
SMILES: C1CC[N+]2(C1)CCCC2   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, Ri=0.120, Rw=0.318
  Reference: Lee, H., Choi, W., Choi, H.J., Hong, S.B.
ACS Materials Lett., 2, 981-985 (2020)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Na2
Na
0.6667 0.3333 0.103 0.347 26.84
  Na1
Na
0 0 0.175 0.991 4.85
  O1W
O
0.0781 0.1553 0.007 0.344 3.08
  N1
N
0.631 0.324 -0.376 0.221 13.18
  C1
C
0.759 0.378 -0.343 0.221 11.76
  H1A
H
0.8001 0.4647 -0.36 0.221 14.05
  H1B
H
0.7962 0.3434 -0.4 0.221 14.05
  C2
C
0.773 0.355 -0.199 0.221 9.47
  H2A
H
0.8012 0.2969 -0.1903 0.221 11.37
  H2B
H
0.8307 0.4296 -0.1539 0.221 11.37
  C3
C
0.649 0.305 -0.141 0.221 8.92
  H3A
H
0.6509 0.3432 -0.0559 0.221 10.74
  H3B
H
0.6095 0.218 -0.1285 0.221 10.74
  C4
C
0.587 0.338 -0.247 0.221 11.45
  H4A
H
0.4995 0.2846 -0.2414 0.221 13.74
  H4B
H
0.6047 0.4207 -0.2353 0.221 13.74
  C5
C
0.61 0.385 -0.487 0.221 14.05
  H5A
H
0.6618 0.4724 -0.479 0.221 16.9
  H5B
H
0.5264 0.3653 -0.4901 0.221 16.9
  C6
C
0.644 0.338 -0.61 0.221 12
  H6A
H
0.5895 0.3266 -0.6839 0.221 14.45
  H6B
H
0.7264 0.3932 -0.6374 0.221 14.45
  C7
C
0.629 0.219 -0.565 0.221 12.55
  H7A
H
0.7065 0.2212 -0.5655 0.221 15.08
  H7B
H
0.5732 0.1533 -0.6228 0.221 15.08
  C8
C
0.58 0.2 -0.424 0.221 13.74
  H8A
H
0.4916 0.1586 -0.4243 0.221 16.5
  H8B
H
0.6063 0.1545 -0.3703 0.221 16.5
  O1
O
-0.0942 0.0944 0.3206 1 3.56
  O2
O
-0.0365 0.3188 0.258 1 3.53
  O3
O
0.1304 0.2601 0.3014 1 3.97
  O4
O
0.2694 0.2696 0.4997 1 3.56
  O5
O
0.3551 0.3186 0.2586 1 3.65
  O6
O
0.338 0.3376 0.0005 1 4.07
  O7
O
0.5487 0.4513 0.12 1 3.92
  O8
O
0.7816 0.5632 0.092 1 4.03
  Si1
Si
-0.00045 0.23671 0.34626 1 2.81
  Si2
Si
0.23701 0.23664 0.34594 1 2.81
  Si3
Si
0.42042 0.33238 0.11766 1 2.75
  Si4
Si
0.66774 0.57972 0.11775 1 2.76


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