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SU-15
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SU-15
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Powder Pattern
Framework Type
SOF
Powder Diffraction Pattern for SU-15
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 1 2/c 1
(# 15)
Cell parameters:
a
=
20.578 Å
b
=
12.401Å
c
=
10.457 Å
α =
90°
β =
104.58°
γ =
90 °
Chemical Formula
|
(DIPA)
4
F
4
|
[
Ge
23.6
Si
16.4
O
80
]
-
SOF
DIPA = C
6
H
15
N = diisopropylamine =
N-propan-2-ylpropan-2-amine
SMILES: CC(C)NC(C)C
;
Images:
stick
or
Show Model
Refinement:
X-ray single crystal refinement, R(F) = 0.0479, R(wF
2
) = 0.119
Reference:
Tang, L., Shi, L., Bonneau, C., Sun, J., Yue, H., Ojuva, A., Lee, B.-L., Kritikos, M., Bell, R.G., Bacsik, Z., Mink, J. and Zou, X.
Nature Mater.
,
7
, 381-385 (2008)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Ge1
Ge
0.30607
0.09677
0.18033
0.7331
0.758016
Ge2
Ge
0.30373
-0.09227
0.37763
0.7511
0.813288
Ge3
Ge
0.34845
0.33902
0.1978
0.6401
0.836976
Ge4
Ge
0.34438
0.33428
-0.10102
0.5931
0.860664
Ge5
Ge
0.45298
0.49325
-0.1492
0.2201
0.742224
Si1
Si
0.30607
0.09677
0.18033
0.2672
0.758016
Si2
Si
0.30373
-0.09227
0.37763
0.2492
0.813288
Si3
Si
0.34845
0.33902
0.1978
0.3602
0.836976
Si4
Si
0.34438
0.33428
-0.10102
0.4072
0.860664
Si5
Si
0.45298
0.49325
-0.1492
0.7802
0.742224
O11
O
0.34107
0.0015
0.299
1
1.721328
O10
O
0.5
0.4736
-0.25
1
3.86904
O9
O
0.3071
0.0396
0.0316
1
1.887144
O8
O
0.4052
0.3863
-0.1674
1
1.863456
O7
O
0.5
0.5
0
1
3.71112
O6
O
0.3636
0.3849
0.0546
1
2.416176
O5
O
0.3597
0.204
0.22
1
1.792392
O4
O
0.4102
0.3945
0.3213
1
2.179296
O3
O
0.2279
0.1222
0.2033
1
2.037168
O2
O
0.2249
-0.1157
0.2774
1
1.887144
O1
O
0.3578
-0.1998
0.3875
1
1.966104
F1
F
0.25
0.25
0
1
6.39576
N1
N
0.4668
0.8025
0.235
0.25
0.23688
N1'
N
0.4697
0.8606
0.1938
0.25
0.3948
C1
C
0.3676
0.7727
0.054
0.5
3.948
C2
C
0.432
0.8324
0.095
0.5
2.84256
C3
C
0.4721
0.8258
0.01
0.5
4.26384
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IZA-SC
)