Database of Zeolite Structures
 
Framework Type -JSI
Powder Diffraction Pattern for NJU-120-6, calcined
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 = 30.7597 Å b = 30.7597Å c = 9.877 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula [Si76O146(OH)12]--JSI
  Refinement: synchrotron PXRD
  Reference: Sun J., Tian X., Zhang Z., Liu J., Han L., Xu F., Jiang H., Ma C., Guo H., Lin C., Jiang Q., Li G., Lo T. W. B., Song H., Lin W.., Xu L., and Li J.
Science, 392, 6793 (2026)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.4066 0.4329 0.9189 1 0.0165
  Si2
Si
0.4108 0.5118 0.1085 1 0.0165
  Si3
Si
0.3426 0.5554 0.1038 1 0.0165
  Si4
Si
0.2338 0.5272 0.1251 1 0.0165
  Si5
Si
0.1321 0.4472 0.2102 1 0.0165
  Si6
Si
0.0822 0.4877 0.0121 1 0.0165
  Si7
Si
0.0445 0.5438 0.3626 1 0.0165
  Si8
Si
0.1281 0.5192 0.4253 1 0.0165
  Si9
Si
0.2341 0.6033 0.3279 1 0.0165
  Si10
Si
0.3333 0.6666 0.4921 1 0.01651
  Si11
Si
0.3333 0.6666 0.8131 1 0.0165
  Si12
Si
0.4091 0.6357 0.8993 1 0.0165
  Si13
Si
0.4638 0.5942 0.7338 1 0.0165
  Si14
Si
0.4413 0.4915 0.6623 1 0.0165
  O1
O
0.5009 0.5128 0.6703 1 0.0182
  O2
O
0.4319 0.5352 0.7127 1 0.0182
  O3
O
0.5045 0.6051 0.8537 1 0.0182
  O4
O
0.4299 0.6191 0.7725 1 0.0182
  O5
O
0.4534 0.6666 1.0041 1 0.0182
  O6
O
0.3666 0.5842 0.9646 1 0.0182
  O7
O
0.3839 0.6689 0.8636 1 0.0182
  O8
O
0.3333 0.6666 0.6528 1 0.0182
  O9
O
0.2753 0.6334 0.4441 1 0.0182
  O10
O
0.2381 0.6442 0.2237 1 0.0182
  O11
O
0.1773 0.5738 0.3901 1 0.0182
  O12
O
0.2464 0.5638 0.2532 1 0.0182
  O13
O
0.2831 0.5247 0.0845 1 0.0182
  O14
O
0.3622 0.5169 0.1328 1 0.0182
  O15
O
0.4182 0.4846 0.2374 1 0.0182
  O16
O
0.4591 0.5651 0.0864 1 0.0182
  O17
O
0.4013 0.4787 -0.024 1 0.0182
  O18
O
0.3568 0.3818 0.9564 1 0.0182
  O19
O
0.4127 0.4435 0.7591 1 0.0182
  O20
O
0.1121 0.3891 0.2357 1 0.0182
  O21
O
0.1005 0.4535 0.0878 1 0.0182
  O22
O
0.0213 0.4573 0.0211 1 0.0182
  O23
O
0.1897 0.4725 0.1657 1 0.0182
  O24
O
0.1309 0.4738 0.3507 1 0.0182
  O25
O
0.0771 0.5167 0.3721 1 0.0182
  O26
O
0.0506 0.5716 0.5048 1 0.0182
  O27
O
0.1252 0.5096 0.5897 1 0.0182


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