Database of Zeolite Structures
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OWE
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Framework
UiO-28
XPD
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UiO-28
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Powder Pattern
Framework Type
OWE
Powder Diffraction Pattern for UiO-28
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 b c m
(# 57)
Cell parameters:
a
=
9.2769 Å
b
=
14.7984Å
c
=
14.6106 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
|
(DETA)
2
(H
2
O)
2
|
2
[
Mg
2
Al
6
P
8
O
32
]
2
-
OWE
DETA = C
4
H
13
N
3
= diethylenetriamine
=
N'-(2-aminoethyl)ethane-1,2-diamine
SMILES: C(CNCCN)N
Images:
stick
or
3D
Refinement:
X-ray single crystal refinement,(Shelxtl), R1=0.108, wR2 = 0.284
Reference:
Kongshaug, K.O., Fjellvåg, H. and Lillerud, K.P.
J. Mater. Chem.
,
11
, 1242-1247 (2001)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
P1
P
0.8765
0.343
0.25
1
0.046
P2
P
0.682
-0.0279
0.25
1
0.041
P3
P
0.1482
0.13343
0.1031
1
0.05
Al1
Al
0.1426
0.347
0.115
0.82
0.048
Mg1
Mg
0.1426
0.347
0.115
0.18
0.048
Al2
Al
0.9015
0.1356
0.25
1
0.045
Al3
Al
0.3323
0.0204
0.25
0.3
0.042
Mg3
Mg
0.3323
0.0204
0.25
0.7
0.042
O1
O
0.8256
0.2444
0.25
1
0.059
O2
O
0.7471
0.4018
0.25
1
0.075
O3
O
0.9667
0.3592
0.1638
1
0.071
O4
O
0.7559
0.0616
0.25
1
0.093
O5
O
0.5265
-0.0138
0.25
1
0.098
O6
O
0.7279
-0.0783
0.3337
1
0.095
O7
O
0.2562
0.0668
0.1397
1
0.086
O8
O
0.127
0.1149
0.0007
1
0.078
O9
O
0.0026
0.1206
0.149
1
0.072
O10
O
0.1983
0.2308
0.1167
1
0.063
OW1
O
0.4385
0.1583
0.25
0.48
0.137
OW2
O
0.5019
0.2552
0.25
0.53
0.349
N1
N
0.213
-0.084
0.0054
1
0.087
N2
N
0.6248
0.2425
0.0481
0.5
0.099
C1
C
0.3689
-0.0966
-0.0138
1
0.136
C2
C
0.4356
-0.1743
0.4729
1
0.131
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IZA-SC
)