Database of Zeolite Structures
 
Framework Type -JSI
Powder Diffraction Pattern for NJU-120-6, 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: P -3   (# 147)   
  Cell parameters: a = 30.8948 Å b = 30.8948Å c = 9.8787 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(ABBP+2)4.15| [Si76O158]--JSI
ABBP+2 = C52H86P4+2 = bis[1,4-(bis(1-adamantyl)butyl)phosphonium]butane

SMILES: C(CCC[P+](CCCC)(C13CC2CC(C1)CC(C2)C3)C46CC5CC(C4)CC(C5)C6)[P+](CCCC)(C79CC8CC(C7)CC(C8)C9)C%10%12CC%11CC(C%10)CC(C%11)C%12
;Images:  stick or 
  Refinement:
  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
0.4021 0.4157 0.9091 1 1.12
  Si2
Si
0.3993 0.4911 0.1027 1 1.12
  Si3
Si
0.3438 0.5459 0.1086 1 1.12
  Si4
Si
0.2378 0.5321 0.1278 1 1.12
  Si5
Si
0.1344 0.4537 0.2223 1 1.12
  Si6
Si
0.0833 0.4959 0.0155 1 1.12
  Si7
Si
0.0515 0.5496 0.3647 1 1.12
  Si8
Si
0.1342 0.5213 0.4424 1 1.12
  Si9
Si
0.2322 0.6049 0.3312 1 1.12
  Si10
Si
0.3333 0.66667 0.4628 1 1.12
  Si11
Si
0.3333 0.66667 0.7884 1 1.12
  Si12
Si
0.4074 0.6311 0.8978 1 1.12
  Si13
Si
0.4646 0.5905 0.7383 1 1.12
  Si14
Si
0.4431 0.4852 0.6684 1 1.12
  O1
O
0.5014 0.5022 0.677 1 1.61
  O2
O
0.4351 0.5307 0.7212 1 1.61
  O3
O
0.5037 0.6039 0.8591 1 1.61
  O4
O
0.4291 0.613 0.7742 1 1.61
  O5
O
0.4525 0.6729 0.9891 1 1.61
  O6
O
0.3711 0.5828 0.9853 1 1.61
  O7
O
0.3756 0.6549 0.8411 1 1.61
  O8
O
0.33333 0.6666 0.6256 1 1.61
  O9
O
0.2781 0.6493 0.4107 1 1.61
  O10
O
0.2086 0.6328 0.2482 1 1.61
  O11
O
0.1912 0.5657 0.4345 1 1.61
  O12
O
0.2521 0.5762 0.2371 1 1.61
  O13
O
0.2846 0.5243 0.1 1 1.61
  O14
O
0.3522 0.4997 0.1068 1 1.61
  O15
O
0.4089 0.4762 0.2511 1 1.61
  O16
O
0.4492 0.5417 0.0561 1 1.61
  O17
O
0.3823 0.4451 0.0011 1 1.61
  O18
O
0.3649 0.3564 0.9201 1 1.61
  O19
O
0.4097 0.4349 0.7545 1 1.61
  O20
O
0.1078 0.3939 0.2182 1 1.61
  O21
O
0.1097 0.4741 0.1123 1 1.61
  O22
O
0.0245 0.4557 0.0253 1 1.61
  O23
O
0.1926 0.4807 0.1844 1 1.61
  O24
O
0.1295 0.4726 0.3689 1 1.61
  O25
O
0.0966 0.5379 0.3755 1 1.61
  O26
O
0.0483 0.5699 0.5118 1 1.61
  O27
O
0.1209 0.5079 0.5989 1 1.61
  P1
P
0.1431 0.1944 0.7702 0.691 7.25
  P2
P
0.1682 0.3821 0.7098 0.691 7.25
  C1
C
0.1594 0.0801 0.8045 0.691 9.9
  C2
C
0.1728 0.1291 0.7554 0.691 9.9
  C3
C
0.1328 0.1363 0.7979 0.691 9.9
  C4
C
0.1267 0.1321 0.9374 0.691 9.9
  C5
C
0.1149 0.0852 0.9772 0.691 9.9
  C6
C
0.1547 0.0776 0.9443 0.691 9.9
  C7
C
0.1159 0.0451 0.7367 0.691 9.9
  C8
C
0.0876 0.0994 0.7306 0.691 9.9
  C9
C
0.0744 0.0515 0.7725 0.691 9.9
  C10
C
0.0689 0.0486 0.9166 0.691 9.9
  C11
C
0.2622 0.2559 1.0083 0.691 9.9
  C12
C
0.2972 0.2996 0.9463 0.691 9.9
  C13
C
0.2753 0.3255 0.8781 0.691 9.9
  C14
C
0.2564 0.3428 0.9864 0.691 9.9
  C15
C
0.2167 0.2976 1.0531 0.691 9.9
  C16
C
0.2354 0.2681 1.1117 0.691 9.9
  C17
C
0.2299 0.2247 0.9051 0.691 9.9
  C18
C
0.2333 0.2916 0.7882 0.691 9.9
  C19
C
0.1964 0.2433 0.8572 0.691 9.9
  C20
C
0.1779 0.2613 0.9671 0.691 9.9
  C21
C
0.0844 0.1917 0.8219 0.691 9.9
  C22
C
0.1711 0.2096 0.6041 0.691 9.9
  C23
C
0.2703 0.4231 0.6877 0.691 9.9
  C24
C
0.1544 0.3367 0.8232 0.691 9.9
  C25
C
0.1893 0.4316 0.8279 0.691 9.9
  C26
C
0.0231 0.3456 0.6881 0.691 9.9
  C27
C
0.2242 0.4047 0.6033 0.691 9.9
  C28
C
0.2267 0.4404 0.4967 0.691 9.9
  C29
C
0.2269 0.3676 0.5206 0.691 9.9
  C30
C
0.3178 0.4131 0.5191 0.691 9.9
  C31
C
0.3165 0.4496 0.6044 0.691 9.9
  C32
C
0.3192 0.4867 0.5082 0.691 9.9
  C33
C
0.2741 0.4644 0.4213 0.691 9.9
  C34
C
0.2728 0.4249 0.3398 0.691 9.9
  C35
C
0.2726 0.3888 0.4324 0.691 9.9
  C36
C
0.0523 0.3795 0.4251 0.691 9.9
  C37
C
0.0493 0.3333 0.4685 0.691 9.9
  C38
C
0.0954 0.3413 0.5221 0.691 9.9
  C39
C
0.0122 0.3103 0.5743 0.691 9.9
  C40
C
0.0281 0.3919 0.6415 0.691 9.9
  C41
C
0.0665 0.4131 0.5393 0.691 9.9
  C42
C
0.1131 0.4193 0.5992 0.691 9.9
  C43
C
0.1088 0.3736 0.6435 0.691 9.9
  C44
C
0.0709 0.3585 0.7501 0.691 9.9
  C45
C
0.0639 0.2144 0.7385 0.691 9.9
  C46
C
0.0811 0.2631 0.7777 0.691 9.9
  C47
C
0.1657 0.2486 0.5352 0.691 9.9
  C48
C
0.1879 0.2692 0.4026 0.691 9.9
  C49
C
0.1584 0.2862 0.3212 0.691 9.9
  C50
C
0.2087 0.4796 0.7582 0.691 9.9
  C51
C
0.2631 0.5148 0.7328 0.691 9.9
  C52
C
0.2755 0.5483 0.6145 0.691 9.9
  C53
C
0.1311 0.2929 0.7439 0.691 9.9


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