Database of Zeolite Structures
 
Framework Type *-ITN
Powder Diffraction Pattern for ITQ-39 (Polymorph A)
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/c 1   (# 13)   
  Cell parameters: a = 24.15 Å b = 12.48Å c = 26.98 Å
    α = 90° β = 125.14° γ = 90 °
  Chemical Formula [Si108O215(OH)2]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
0.04888 0.45744 0.45511 1 1
  Si2
Si
0.07255 0.64148 0.39523 1 1
  Si3
Si
0.05942 0.8297 0.46008 1 1
  Si4
Si
0.15628 0.70958 0.34884 1 1
  Si5
Si
0.07405 0.71474 0.20819 1 1
  Si6
Si
0.16719 0.6492 0.1706 1 1
  Si7
Si
0.09977 0.45901 0.0851 1 1
  Si8
Si
0.08921 0.83744 0.08284 1 1
  Si9
Si
0.31201 0.7066 0.28466 1 1
  Si10
Si
0.30257 0.6413 0.39148 1 1
  Si11
Si
0.39394 0.45324 0.45935 1 1
  Si12
Si
0.48962 0.45377 0.4153 1 1
  Si13
Si
0.45647 0.64295 0.33001 1 1
  Si14
Si
0.48953 0.83281 0.41588 1 1
  Si15
Si
0.39316 0.8338 0.45595 1 1
  Si16
Si
0.47381 0.71006 0.23241 0.5 1
  Si17
Si
0.47427 0.9507 0.23092 0.5 1
  Si18
Si
0.45167 0.02324 0.32635 1 1
  Si19
Si
0.48496 0.21243 0.4115 1 1
  Si20
Si
0.38967 0.21285 0.45219 1 1
  Si21
Si
0.29828 0.02589 0.38749 1 1
  Si22
Si
0.30674 0.96025 0.28029 1 1
  Si23
Si
0.1633 0.02738 0.17184 1 1
  Si24
Si
0.10346 0.21689 0.09168 1 1
  Si25
Si
0.07473 0.95805 0.2115 1 1
  Si26
Si
0.15469 0.95289 0.35087 1 1
  Si27
Si
0.06972 0.02655 0.39529 1 1
  Si28
Si
0.04515 0.21384 0.45189 1 1
  O1
O
0.07087 0.33479 0.45978 1 2
  O2
O
0.07279 0.52476 0.42001 1 2
  O3
O
0 0.6642 0.33401 1 2
  O4
O
0.08904 0.72999 0.4449 1 2
  O5
O
0.07891 0.93899 0.44266 1 2
  O6
O
0.12941 0.64457 0.38224 1 2
  O7
O
0.1708 0.8307 0.37268 1 2
  O8
O
0.22428 0.65644 0.36363 1 2
  O9
O
0.09946 0.70815 0.27744 1 2
  O10
O
0.07204 0.83748 0.18995 1 2
  O11
O
0.12537 0.65032 0.19978 1 2
  O12
O
0.15572 0.53652 0.13755 1 2
  O13
O
0.0316 0.46506 0.08174 1 2
  O14
O
0.12806 0.33865 0.10017 1 2
  O15
O
0.08445 0.49444 0.02157 1 2
  O16
O
0.14134 0.74318 0.12178 1 2
  O17
O
0.12215 0.95005 0.11428 1 2
  O18
O
0.07278 0.83705 0.01645 1 2
  O19
O
0.02122 0.81956 0.0788 1 2
  O20
O
0.24579 0.66674 0.22203 1 2
  O21
O
0.37735 0.67035 0.28735 1 2
  O22
O
0.31178 0.83373 0.29035 1 2
  O23
O
0.31451 0.65109 0.33928 1 2
  O24
O
0.34694 0.7304 0.44204 1 2
  O25
O
0.32673 0.52498 0.42198 1 2
  O26
O
0.37325 0.33223 0.46161 1 2
  O27
O
0.43143 0.45601 0.42633 1 2
  O28
O
0.50252 0.33276 0.40422 1 2
  O29
O
0.55789 0.50135 0.47327 1 2
  O30
O
0.46699 0.52468 0.35702 1 2
  O31
O
0.48664 0.64948 0.2906 1 2
  O32
O
0.49371 0.72755 0.38435 1 2
  O33
O
0.48618 0.93623 0.37936 1 2
  O34
O
0.55621 0.84068 0.48369 1 2
  O35
O
0.42434 0.82781 0.41735 1 2
  O36
O
0.34675 0.93837 0.43712 1 2
  O37
O
0.39437 0.7096 0.17965 0.5 2
  O38
O
0.5 0.83043 0.25 1 2
  O39
O
0.39675 0.95111 0.17368 0.5 2
  O40
O
0.48069 0.01154 0.28626 1 2
  O41
O
0.37162 0.00372 0.2843 1 2
  O42
O
0.4684 0.14094 0.35523 1 2
  O43
O
0.54718 0.1621 0.47333 1 2
  O44
O
0.41929 0.21553 0.41236 1 2
  O45
O
0.3217 0.14291 0.41738 1 2
  O46
O
0.2217 0.00814 0.36469 1 2
  O47
O
0.30346 0.01883 0.33121 1 2
  O48
O
0.24006 0.98851 0.21494 1 2
  O49
O
0.16046 0.14682 0.1484 1 2
  O50
O
0.03576 0.21196 0.08927 1 2
  O51
O
0.08991 0.16965 0.03064 1 2
  O52
O
0.12874 0.02502 0.20769 1 2
  O53
O
0.09652 0.9574 0.27978 1 2
  O54
O
0.12969 0.01447 0.38668 1 2
  O55
O
-0.00147 0.01101 0.33151 1 2
  O56
O
0.07247 0.14434 0.42026 1 2
  H1
H
0.38979 0.69945 0.1441 0.5 2
  H2
H
0.39649 0.96481 0.14072 0.5 2