Database of Zeolite Structures
 
Framework Type PTF
Powder Diffraction Pattern for PST-35, as-made
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: C 1 2/m 1   (# 12)   
  Cell parameters: a = 21.573 Å b = 22.578Å c = 12.562 Å
    α = 90° β = 124.63° γ = 90 °
  Chemical Formula |123TEI7.2F7.2(H2O)3.8| [Si63.7Ge16.3O160]-PTF
123TEI = C9H17N2+ = 1,2,3-triethylimidazol-1-ium
= 1,2,3-triethylimidazol-1-ium
SMILES: CCC1=[N+](C=CN1CC)CC   Images:  stick or 3D
  Refinement: X-ray synchrotron refinement
  Reference: Kemp, K. C., Choi, W., Jo, D., Park, S. H., Hong, S. B.
Chem. Sci., 13, 10455-10460 (2022)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  F1
F
0.2885 0.5 0.8676 1 13.4
  N1
N
0.1028 0.546 0.325 0.721 13.2
  C1
C
0.1235 0.6074 0.331 0.721 14.1
  H1A
H
0.1733 0.6095 0.3484 0.721 17
  H1B
H
0.1254 0.6268 0.402 0.721 17
  C2
C
0.0676 0.6396 0.206 0.721 14.3
  H2A
H
0.0829 0.6801 0.2125 0.721 21.4
  H2B
H
0.0662 0.6208 0.1357 0.721 21.4
  H2C
H
0.0184 0.6381 0.1892 0.721 21.4
  C3
C
0.138 0.5 0.303 0.721 15.1
  C4
C
0.1862 0.5 0.254 0.721 16.2
  H4A
H
0.1747 0.5347 0.2002 0.36 19.4
  H4B
H
0.1747 0.4653 0.2002 0.36 19.4
  C5
C
0.271 0.5 0.364 0.721 18.5
  H5A
H
0.3001 0.5 0.3284 0.721 27.7
  H5B
H
0.2828 0.5347 0.4168 0.36 27.7
  H5C
H
0.2828 0.4653 0.4168 0.36 27.7
  C6
C
0.0526 0.5323 0.3598 0.721 12.4
  H6
H
0.0261 0.558 0.3779 0.721 14.9
  N2
N
0.512 0.4591 0.567 0.349 12
  C7
C
0.534 0.3978 0.573 0.349 12.8
  H7A
H
0.5413 0.3788 0.6491 0.349 15.3
  H7B
H
0.5809 0.396 0.5801 0.349 15.3
  C8
C
0.472 0.3655 0.451 0.349 7.82
  H8A
H
0.4861 0.3249 0.4541 0.349 11.7
  H8B
H
0.4255 0.3671 0.4449 0.349 11.7
  H8C
H
0.465 0.3842 0.376 0.349 11.7
  C9
C
0.458 0.5 0.469 0.349 10.8
  C10
C
0.424 0.5 0.542 0.349 11.6
  H10A
H
0.4369 0.5352 0.5951 0.175 13.9
  H10B
H
0.4369 0.4648 0.5951 0.175 13.9
  C11
C
0.341 0.5 0.426 0.349 17.4
  H11A
H
0.3091 0.5 0.4562 0.349 25.5
  H11B
H
0.3312 0.5347 0.3743 0.175 25.5
  H11C
H
0.3312 0.4653 0.3743 0.175 25.5
  C12
C
0.468 0.4675 0.619 0.349 12.2
  H12
H
0.4464 0.4404 0.6443 0.349 14.7
  O1
O
0.3706 0.5929 0.8748 1 7.74
  O2
O
0.221 0.5765 0.6683 1 7.74
  O3
O
0.2061 0.5911 0.8734 1 8.05
  O4
O
0.3555 0.5757 1.0793 1 7.66
  O5
O
0.3225 0.6126 0.6301 1 7.34
  O6
O
0.4204 0.6993 0.7472 1 8.45
  O7
O
0.5 0.7025 1 1 7.5
  O8
O
0.4839 0.6121 1.117 1 6.95
  O9
O
0.0942 0.6133 0.6342 1 7.03
  O10
O
0.0877 0.7068 0.7493 1 8.21
  O11
O
0.332 0.7953 0.9959 1 7.26
  O12
O
0.2522 0.6103 1.1154 1 7.19
  O13
O
0.4365 0.718 1.1219 1 7.9
  O14
O
0.1311 0.5 0.6977 1 7.19
  O15
O
0.3296 0.5 0.6989 1 7.58
  O16
O
0.2783 0.7172 0.653 1 8.37
  O17
O
0.3227 0.7026 0.4979 1 8.13
  O18
O
0.2605 0.6986 0.2567 1 8.29
  O19
O
0.2492 0.5 1.0488 1 7.74
  O20
O
0.4439 0.5 1.0478 1 7.5
  O21
O
0.1439 0.7172 0.6113 1 8.37
  O22
O
0.314 0.7098 1.1136 1 7.9
  O23
O
0 0.6998 0.5 1 8.76
  Ge1
Ge
0.4101 0.5673 1.0249 0.405 6.89
  Si1
Si
0.4101 0.5673 1.0249 0.595 6.89
  Ge2
Ge
0.3103 0.5668 0.724 0.47 7.28
  Si2
Si
0.3103 0.5668 0.724 0.53 7.28
  Ge3
Ge
0.1684 0.5669 0.725 0.382 7.12
  Si3
Si
0.1684 0.5669 0.725 0.618 7.12
  Ge4
Ge
0.2664 0.5669 1.0244 0.352 7.03
  Si4
Si
0.2664 0.5669 1.0244 0.648 7.03
  Si5
Si
0.33496 0.68263 0.6319 1 6.3
  Si7
Si
0.50049 0.68166 1.1224 1 5.98
  Si8
Si
0.0831 0.68368 0.6248 1 6.38
  Si9
Si
0.37354 0.7541 1.1214 1 6.75
  Si10
Si
0.24879 0.68121 0.1223 1 6.55
  Si11
Si
0.29108 0.74346 0.3746 1 6.19


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