Database of Zeolite Structures
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*-ITN
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*-ITN
Framework
ITQ-39 (Polymorph B)
ITQ-39 (Polymorph A)
XPD
Calculated pattern
ITQ-39 (Polymorph B)
ITQ-39 (Polymorph A)
Measured pattern
ITQ-39
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Powder Pattern
Framework Type
*-ITN
Powder Diffraction Pattern for ITQ-39 (Polymorph B)
Input Parameters
Wavelength:
As specified
CrA1 (2.28970 Å)
CrA2 (2.29361 Å)
Cr (2.29090 Å)
FeA1 (1.93604 Å)
FeA2 (1.93998 Å)
>Fe (1.93730 Å)
CuA1 (1.54056 Å)
CuA2 (1.54439 Å)>
Cu (1.54180 Å)
MoA1 (0.70930 Å)
MoA2 (0.71359 Å)
Mo (0.71070 Å)
AgA1 (0.55941 Å)
AgA2 (0.56380 Å)
Ag (0.56080 Å)
or
Å
keV
2θ range:
° -
°
Step size:
°2θ
Polarization factor:
Background:
Reference peak is
highest peak in 2θ range
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 tan
2
θ)
Mixing parameter (
n
):
%
Peak range:
FWHM
Peak width:
set UVW at:
U =
V =
W =
Calculate UVW such that
FWHM =
at
°2θ
FWHM =
at
°2θ
FWHM =
at
°2θ
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
[
Si
54
O
107
(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
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IZA-SC
)