Database of Zeolite Structures
 
Framework Type PSI
Powder Diffraction Pattern for PST-6
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 b a 2   (# 32)   
  Cell parameters: a = 38.2793 Å b = 22.4638Å c = 8.36197 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Al72P72O288]-PSI
  Refinement:
  Reference: Lee, J.K., Turrina, A., Zhu, L., Seo, S., Zhang, D., Cox, P.A., Wright, P.A., Qiu, S., Hong, S.B.
Angew. Chem. Int. Ed., 53, 7480-7483 (2014)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al1
Al
0.046 0.6134 0.1414 1 4.25
  Al2
Al
0.4527 0.6164 0.6125 1 4.25
  Al3
Al
0.1516 0.557 0.128 1 4.25
  Al4
Al
0.3538 0.5518 0.6142 1 4.25
  Al5
Al
0.987 0.6933 0.6305 1 4.25
  Al6
Al
0.3831 0.6656 0.1167 1 4.25
  Al7
Al
0.213 0.8564 0.6255 1 4.25
  Al8
Al
0.2891 0.4807 0.1163 1 4.25
  Al9
Al
0.5146 0.678 0.1275 1 4.25
  Al10
Al
0.3577 0.2948 0.1236 1 4.25
  Al11
Al
0.356 0.7987 0.6283 1 4.25
  Al12
Al
0.5808 0.6269 0.6279 1 4.25
  Al13
Al
0.2887 0.8543 0.131 1 4.25
  Al14
Al
0.1146 0.6745 0.6231 1 4.25
  Al15
Al
0.2161 0.488 0.6179 1 4.25
  Al16
Al
0.9187 0.6377 0.1291 1 4.25
  Al17
Al
0.0837 0.4991 0.6269 1 4.25
  Al18
Al
0.417 0.5005 0.1126 1 4.25
  P1
P
0.3502 0.547 0.2446 1 4.25
  P2
P
0.0493 0.6164 0.7664 1 4.25
  P3
P
0.1444 0.2924 0.2448 1 4.25
  P4
P
0.4529 0.6124 0.2432 1 4.25
  P5
P
0.1535 0.5616 0.7477 1 4.25
  P6
P
0.3566 0.2975 0.7484 1 4.25
  P7
P
0.0815 0.8751 0.2522 1 4.25
  P8
P
0.0808 0.4939 0.2457 1 4.25
  P9
P
0.4196 0.8693 0.7443 1 4.25
  P10
P
0.5144 0.6848 0.7521 1 4.25
  P11
P
0.2131 0.8481 0.2435 1 4.25
  P12
P
0.215 0.4807 0.2594 1 4.25
  P13
P
0.2902 0.8613 0.7517 1 4.25
  P14
P
0.9868 0.7008 0.257 1 4.25
  P15
P
0.4208 0.5012 0.7554 1 4.25
  P16
P
0.2918 0.4871 0.7487 1 4.25
  P17
P
0.1164 0.6691 0.2469 1 4.25
  P18
P
0.3821 0.6708 0.7371 1 4.25
  O1
O
0.1616 0.5583 0.9265 1 5.15
  O2
O
0.1244 0.518 0.7066 1 5.15
  O3
O
0.1439 0.6239 0.6997 1 5.15
  O4
O
0.0755 0.6656 0.722 1 5.15
  O5
O
0.0563 0.559 0.6671 1 5.15
  O6
O
0.0704 0.4336 0.7116 1 5.15
  O7
O
0.118 0.3569 0.6951 1 5.15
  O8
O
0.1413 0.2925 0.4247 1 5.15
  O9
O
0.2306 0.4909 0.4241 1 5.15
  O10
O
0.2445 0.4932 0.1333 1 5.15
  O11
O
0.3117 0.5339 0.2223 1 5.15
  O12
O
0.3724 0.5109 0.1273 1 5.15
  O13
O
0.4381 0.5497 0.244 1 5.15
  O14
O
0.4265 0.654 0.1607 1 5.15
  O15
O
0.3579 0.6131 0.2174 1 5.15
  O16
O
0.4881 0.6152 0.1579 1 5.15
  O17
O
0.5528 0.6715 0.2363 1 5.15
  O18
O
0.5871 0.6114 0.4282 1 5.15
  O19
O
0.4578 0.6323 0.4156 1 5.15
  O20
O
0.4916 0.6301 0.7134 1 5.15
  O21
O
0.5482 0.6797 0.6512 1 5.15
  O22
O
0.5246 0.6824 0.9282 1 5.15
  O23
O
0.3025 0.4806 0.9215 1 5.15
  O24
O
0.2525 0.5019 0.7417 1 5.15
  O25
O
0.1861 0.5419 0.6533 1 5.15
  O26
O
0.181 0.8122 0.7048 1 5.15
  O27
O
0.3604 0.5313 0.4168 1 5.15
  O28
O
0.3113 0.5372 0.6662 1 5.15
  O29
O
0.3817 0.5118 0.7348 1 5.15
  O30
O
0.4406 0.5434 0.6394 1 5.15
  O31
O
0.4207 0.6632 0.6943 1 5.15
  O32
O
0.3613 0.6271 0.6345 1 5.15
  O33
O
0.3767 0.6548 0.9138 1 5.15
  O34
O
0.1841 0.8076 0.186 1 5.15
  O35
O
0.297 0.8694 0.9309 1 5.15
  O36
O
0.252 0.8456 0.7251 1 5.15
  O37
O
0.3133 0.8117 0.6858 1 5.15
  O38
O
0.3172 0.7991 0.1942 1 5.15
  O39
O
0.2465 0.832 0.1546 1 5.15
  O40
O
0.2182 0.8425 0.4242 1 5.15
  O41
O
0.1312 0.745 0.644 1 5.15
  O42
O
0.1074 0.6589 0.4233 1 5.15
  O43
O
0.0837 0.6546 0.1462 1 5.15
  O44
O
0.0528 0.5421 0.216 1 5.15
  O45
O
0.146 0.6277 0.198 1 5.15
  O46
O
0.1854 0.5231 0.2301 1 5.15
  O47
O
0.0538 0.6017 0.9409 1 5.15
  O48
O
0.3695 0.7334 0.7136 1 5.15
  O49
O
0.3697 0.7351 0.1743 1 5.15
  O50
O
0.0883 0.4901 0.424 1 5.15
  O51
O
0.1141 0.5161 0.1585 1 5.15
  O52
O
0.4313 0.5189 0.9241 1 5.15
  O53
O
0.0096 0.6576 0.1605 1 5.15
  O54
O
0.0126 0.6392 0.7248 1 5.15
  O55
O
0.9967 0.6979 0.4307 1 5.15
  O56
O
0.3598 0.2823 0.9233 1 5.15
  O57
O
0.948 0.6837 0.2286 1 5.15
  O58
O
0.6193 0.6506 0.7106 1 5.15
  O59
O
0.6155 0.6469 0.177 1 5.15
  O60
O
0.5687 0.5623 0.7237 1 5.15
  O61
O
0.5708 0.5697 0.1611 1 5.15
  O62
O
0.4244 0.8557 0.9237 1 5.15
  O63
O
0.7993 0.5816 0.6627 1 5.15
  O64
O
0.2972 0.412 0.2032 1 5.15
  O65
O
0.7014 0.5697 0.6532 1 5.15
  O66
O
0.7963 0.5834 0.244 1 5.15
  O67
O
0.3724 0.2328 0.226 1 5.15
  O68
O
0.5055 0.2596 0.72 1 5.15
  O69
O
0.5563 0.1725 0.6508 1 5.15
  O70
O
0.5711 0.0657 0.1811 1 5.15
  O71
O
0.6232 0.155 0.1778 1 5.15
  O72
O
0.5079 0.2617 0.1888 1 5.15


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