Database of Zeolite Structures
 
Framework Type *-ITN
Powder Diffraction Pattern for ITQ-39 (Polymorph B)
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: P -1   (# 2)   
  Cell parameters: a = 24.09 Å b = 12.46Å c = 14.18 Å
    α = 72.6° β = 123.21° γ = 90.099 °
  Chemical Formula [Si54O107(OH)2]-*-ITN
  Refinement: DLS-76 refinement
  Reference: Wilhammar, T., Sun, J., Wan, W., Oleynikov, P., Zhang, D., Zou, X., Moliner, M., Gonzalez, J., Martinez, C., Rey, F. and Corma, A.
Nature Chemistry, 4, 188-194 (2012)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.05118 0.48326 0.9145 1 1
  Si2
Si
0.07319 0.70988 0.79603 1 1
  Si3
Si
0.05947 0.85844 0.92047 1 1
  Si4
Si
0.15689 0.80894 0.70377 1 1
  Si5
Si
0.07623 0.89553 0.42636 1 1
  Si6
Si
0.16663 0.85646 0.348 1 1
  Si7
Si
0.10282 0.72813 0.18025 1 1
  Si8
Si
0.09075 1.108 0.16712 1 1
  Si9
Si
0.31002 0.85386 0.56541 1 1
  Si10
Si
0.3027 0.71423 0.78155 1 1
  Si11
Si
0.39438 0.47975 0.92048 1 1
  Si12
Si
0.49165 0.50968 0.83338 1 1
  Si13
Si
0.45564 0.75677 0.66264 1 1
  Si14
Si
0.4895 0.89243 0.832 1 1
  Si15
Si
0.39313 0.8653 0.91188 1 1
  Si16
Si
0.47573 0.88864 0.47043 0.5 1
  Si17
Si
0.47226 1.13265 0.45903 0.5 1
  Si18
Si
0.45463 1.14039 0.6528 1 1
  Si19
Si
0.48513 1.27015 0.82368 1 1
  Si20
Si
0.38994 1.24312 0.90482 1 1
  Si21
Si
0.29893 1.10006 0.77693 1 1
  Si22
Si
0.30986 1.10878 0.56522 1 1
  Si23
Si
0.16424 1.24187 0.33952 1 1
  Si24
Si
0.09989 1.48883 0.16625 1 1
  Si25
Si
0.07223 1.14469 0.41639 1 1
  Si26
Si
0.15326 1.0579 0.69428 1 1
  Si27
Si
0.06962 1.09798 0.78603 1 1
  Si28
Si
0.04616 1.24188 0.90564 1 1
  O1
O
0.07172 0.35825 0.92009 1 2
  O2
O
0.07004 0.57673 0.83631 1 2
  O3
O
0.00294 0.77993 0.67198 1 2
  O4
O
0.08731 0.75881 0.89795 1 2
  O5
O
0.0813 0.97473 0.87854 1 2
  O6
O
0.13344 0.72279 0.77851 1 2
  O7
O
0.16869 0.92066 0.74049 1 2
  O8
O
0.22562 0.74717 0.73433 1 2
  O9
O
0.09866 0.8455 0.56278 1 2
  O10
O
0.00265 0.87313 0.33934 1 2
  O11
O
0.13009 0.83385 0.41634 1 2
  O12
O
0.16076 0.75619 0.29532 1 2
  O13
O
0.08991 0.82082 0.06072 1 2
  O14
O
0.03478 0.73409 0.1749 1 2
  O15
O
0.12594 0.60205 0.19154 1 2
  O16
O
0.12941 0.97675 0.2383 1 2
  O17
O
0.07519 1.14789 0.03538 1 2
  O18
O
0.02131 1.12133 0.1561 1 2
  O19
O
0.13707 1.18631 0.23761 1 2
  O20
O
0.24432 0.8591 0.4385 1 2
  O21
O
0.31072 0.97727 0.5773 1 2
  O22
O
0.37638 0.81261 0.57467 1 2
  O23
O
0.30975 0.76227 0.67163 1 2
  O24
O
0.35028 0.7671 0.88251 1 2
  O25
O
0.32667 0.577 0.8394 1 2
  O26
O
0.37413 0.3568 0.92341 1 2
  O27
O
0.43645 0.50396 0.86296 1 2
  O28
O
0.50271 0.39569 0.8102 1 2
  O29
O
0.56178 0.51914 0.9452 1 2
  O30
O
0.46628 0.61975 0.71521 1 2
  O31
O
0.49094 0.80299 0.77225 1 2
  O32
O
0.55563 0.85354 0.96758 1 2
  O33
O
0.42358 0.89619 0.83335 1 2
  O34
O
0.34348 0.97702 0.87772 1 2
  O35
O
0.48824 0.79175 0.58803 1 2
  O36
O
0.3965 0.91983 0.36407 0.5 2
  O37
O
0.5 1 0.5 1 2
  O38
O
0.39298 1.1655 0.35262 0.5 2
  O39
O
0.4829 1.15979 0.571 1 2
  O40
O
0.37468 1.14689 0.57002 1 2
  O41
O
0.49012 1.01665 0.7572 1 2
  O42
O
0.47037 1.23719 0.71222 1 2
  O43
O
0.54689 1.17816 0.94761 1 2
  O44
O
0.41865 1.27161 0.82361 1 2
  O45
O
0.32162 1.19617 0.83788 1 2
  O46
O
0.22048 1.10301 0.72012 1 2
  O47
O
0.31164 1.12724 0.67361 1 2
  O48
O
0.24294 1.18836 0.43999 1 2
  O49
O
0.15395 1.37799 0.27938 1 2
  O50
O
0.02837 1.48764 0.14771 1 2
  O51
O
0.09244 1.48625 0.04791 1 2
  O52
O
0.12306 1.21678 0.39915 1 2
  O53
O
0.07415 1.03075 0.38727 1 2
  O54
O
0.09512 1.10909 0.55275 1 2
  O55
O
0.12818 1.09895 0.76405 1 2
  O56
O
0.07315 1.19443 0.84167 1 2
  H1
H
0.39283 0.93894 0.29433 0.5 2
  H2
H
0.38935 1.18855 0.28227 0.5 2