Database of Zeolite Structures
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MSE
Framework Type
MSE
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MSE
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MSE
Framework
MCM-68
NMR
Silicon-29
Al-MCM-68
Al-YNU-3
XPD
Calculated pattern
MCM-68
Measured pattern
MCM-68 (VS)
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MSE
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MSE
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MSE
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MSE
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MSE
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MSE
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MSE
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MSE
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MSE
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Powder Pattern
Framework Type
MSE
Powder Diffraction Pattern for MCM-68
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 4
2
/m n m
(# 136)
Cell parameters:
a
=
18.286 Å
b
=
18.286Å
c
=
20.208 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
[
Al
11.4
Si
100.6
O
224
]
-
MSE
Refinement:
Reference:
Dorset, D.L., Weston, S.C. and Dhingra, S.S.
J. Phys. Chem. B
,
110
, 2045-2050 (2006)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Si1
Si
0.1298
0.7543
0.11
1
1.018455
Si2
Si
0.1322
0.7487
0.2685
1
1.018455
Si3
Si
0.0306
0.2148
0.074
1
1.018455
Si4
Si
0.13
0.253
0.1859
1
1.018455
Si5
Si
0.0294
0.2174
0.3124
1
1.018455
Si6
Si
0.0622
0.0622
0.1402
1
1.018455
Si7
Si
0.0622
0.0622
0.2856
1
1.018455
Si8
Si
0.1331
0.254
0.4269
1
1.018455
O1
O
0.1199
0.7447
0.1892
1
1.634265
O2
O
0.0512
0.7521
0.0735
1
1.634265
O3
O
0.1801
0.6884
0.0823
1
1.634265
O4
O
0.168
0.832
0.0944
1
1.634265
O5
O
0.0532
0.753
0.3043
1
1.634265
O6
O
0.1746
0.6762
0.2935
1
1.634265
O7
O
0.1794
0.8206
0.2869
1
1.634265
O8
O
0.0815
0.2659
0.1202
1
1.634265
O9
O
0.0641
0.2161
0
1
1.634265
O10
O
0.0293
0.1317
0.1009
1
1.634265
O11
O
0.187
0.187
0.1732
1
1.634265
O12
O
0.0751
0.231
0.2452
1
1.634265
O13
O
0.0283
0.1303
0.3264
1
1.634265
O14
O
0.0691
0.2597
0.3727
1
1.634265
O15
O
0
0
0.1464
1
1.634265
O16
O
0.0886
0.0886
0.213
1
1.634265
O17
O
0
0
0.2785
1
1.634265
O18
O
0.1919
0.1919
0.4079
1
1.634265
O19
O
0.1007
0.2412
0.5
1
1.634265
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IZA-SC
)