Database of Zeolite Structures
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ITE
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ITE
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ITE
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ITE
Framework
ITQ-3, Calcined
NMR
Silicon-29
ITQ-3, calcined
XPD
Calculated pattern
ITQ-3, Calcined
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ITE
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ITE
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ITE
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ITE
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ITE
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ITE
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ITE
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ITE
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ITE
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Powder Pattern
Framework Type
ITE
Powder Diffraction Pattern for ITQ-3, Calcined
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:
C m c m
(# 63)
Cell parameters:
a
=
20.622 Å
b
=
9.7242Å
c
=
19.623 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
[
Si
64
O
128
]
-
ITE
Refinement:
X-ray Rietveld refinement, R
wp
= 0.086, R
p
= 0.062
Reference:
Camblor, M.A., Corma, A., Lightfoot, P., Villaescusa, L.A. and Wright, P.A.
Angew. Chem. Int. Ed.
,
36
, 2659-2661 (1997)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Si1
Si
0.32018
-0.043
0.1701
1
1.1
Si2
Si
0.07561
0.4067
0.0561
1
1.1
Si3
Si
0.2641
0.2255
0.1121
1
1.1
Si4
Si
0.15302
0.1551
0.0036
1
1.1
O1
O
0.3427
-0.0581
0.25
1
0.4
O2
O
0.2675
-0.1485
0.1491
1
0.4
O3
O
0.0996
0.5
0
1
0.4
O4
O
0.0978
0.2516
0.0287
1
0.4
O5
O
0
0.4105
0.0718
1
0.4
O6
O
0.2148
0.1587
0.0569
1
0.4
O7
O
0.387
-0.0628
0.1288
1
0.4
O8
O
0.2913
0.1093
0.1625
1
0.4
O9
O
0.3275
0.2871
0.0695
1
0.4
O10
O
0.1308
0
0
1
0.4
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Copyright © 2017 Structure Commission of the International Zeolite Association (
IZA-SC
)