Database of Zeolite Structures
 
Framework Type IFW
Powder Diffraction Pattern for SSZ-87 (as-synthesized)
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 =
       Calculate UVW such that 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 = 21.1877 Å b = 17.8254Å c = 12.2959 Å
    α = 90° β = 124.79° γ = 90 °
  Chemical Formula [Si60B4O128]-IFW
  Refinement: X-ray synchrotron Rietveld refinement, Rwp=0.105,RI=0.040,Rexp=0.010
  Reference: Smeets, S., McCusker, L.B., Baerlocher, Ch., Xie, D., Chen, C.-Y. and Zones, S.I.
J. Am. Chem. Soc., 137, 2015-2020 (2015)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.22493 0 0.0156 1 0.47
  Si2
Si
0.37394 0 0.30351 1 0.47
  Si3
Si
0.47789 0 0.1931 1 0.47
  Si4
Si
0.41246 0.15552 0.44673 1 0.47
  Si5
Si
0.29536 0.25563 0.21029 1 0.47
  Si6
Si
0.3286 0.34059 0.03332 1 0.47
  Si7
Si
0.45115 0.24517 0.05263 0.809 0.47
  Si8
Si
0.16884 0.34395 0.18376 0.682 0.47
  Si9
Si
0.06804 0.34492 0.28594 1 0.47
  Si10
Si
0.17276 0.5 0.0966 1 0.47
  O1
O
0.28823 0 0.1722 1 1
  O2
O
0.38572 0.07319 0.3875 1 1
  O3
O
0.435 0 0.26626 1 1
  O4
O
0.41313 0 0.0361 1 1
  O5
O
0.36584 0.21766 0.3375 1 1
  O6
O
0.5 0.167 0.5 1 1
  O7
O
0.24414 0.29644 0.2497 1 1
  O8
O
0.32892 0.31638 0.15956 1 1
  O9
O
0.24555 0.19199 0.1015 1 1
  O10
O
0.3294 0.4291 0.0251 1 1
  O11
O
0.40642 0.31495 0.0518 1 1
  O12
O
0.5 0.2689 0 1 1
  O13
O
0.1899 0.42762 0.185 1 1
  O14
O
0.13767 0.336 0.27152 1 1
  O15
O
0.10695 0.31828 0.038 1 1
  O16
O
0.00486 0.28179 0.1992 1 1
  O17
O
0.09948 0.3322 0.43731 1 1
  O18
O
0.03198 0.42725 0.24 1 1
  O19
O
0.23355 0.5 0.0594 1 1
  B7
B
0.45115 0.24517 0.05263 0.191 0.47
  B8
B
0.16884 0.34395 0.18376 0.318 0.47
  N1
N
0.37725 0.46026 0.5996 0.5 6.6
  C1
C
0.471 0.55186 0.4372 0.5 6.6
  C2
C
0.4423 0.4736 0.3798 0.5 6.6
  C3
C
0.49054 0.43058 0.6073 0.5 6.6
  C4
C
0.46289 0.4729 0.6806 0.5 6.6
  C5
C
0.35458 0.4659 0.4588 0.5 6.6
  C6
C
0.4208 0.42991 0.4608 0.5 6.6
  C7
C
0.35992 0.38121 0.6257 0.5 6.6
  C8
C
0.32891 0.3869 0.709 0.5 6.6
  C9
C
0.33735 0.5182 0.6303 0.5 6.6
  C10
C
0.3283 0.59091 0.5579 0.5 6.6
  C11
C
0.38545 0.5345 0.7804 0.5 6.6
  H1A
H
0.4474 0.5963 0.39 0.5 7.9
  H2A
H
0.3991 0.479 0.2898 0.5 7.9
  H3A
H
0.5054 0.3809 0.639 0.5 7.9
  H4A
H
0.488 0.4568 0.7708 0.5 7.9
  H4B
H
0.4734 0.524 0.6796 0.5 7.9
  H5A
H
0.3512 0.514 0.4342 0.5 7.9
  H5B
H
0.3083 0.4415 0.4003 0.5 7.9
  H6A
H
0.408 0.38 0.429 0.5 7.9
  H7A
H
0.4054 0.3527 0.671 0.5 7.9
  H7B
H
0.3231 0.356 0.546 0.5 7.9
  H8A
H
0.2751 0.3894 0.6525 0.5 7.9
  H8B
H
0.3441 0.3461 0.7634 0.5 7.9
  H8C
H
0.3482 0.4306 0.7614 0.5 7.9
  H9A
H
0.2867 0.5 0.6009 0.5 7.9
  H10A
H
0.3036 0.6283 0.58 0.5 9.95
  H10B
H
0.3782 0.6096 0.583 0.5 9.95
  H10C
H
0.2984 0.5798 0.468 0.5 9.95
  H11A
H
0.4365 0.55 0.8099 0.5 9.95
  H11B
H
0.3607 0.5733 0.7968 0.5 9.95
  H11C
H
0.39 0.49 0.8292 0.5 9.95