Database of Zeolite Structures
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ATN
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ATN
Framework
MAPO-39
XPD
Calculated pattern
MAPO-39
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Powder Pattern
Framework Type
ATN
Powder Diffraction Pattern for MAPO-39
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:
I 4/m
(# 87)
Cell parameters:
a
=
13.2088 Å
b
=
13.2088Å
c
=
5.2771 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
|
(DPA)
x
(H
2
O)
y
|
[
MgHAl
7
P
8
O
32
]
-
ATN
DPA = C
6
H
15
N = dipropylamine =
N-propylpropan-1-amine
SMILES: CCCNCCC
Images:
stick
or
3D
Refinement:
X-ray single crystal refinement, R
w
= 0.02, R
F
= 0.093
Reference:
Baur, W.H., Joswig, W., Kassner, D., Bieniok, A., Finger, G. and Kornatowski, J.
Z. Kristallogr.
,
214
, 154-159 (1999)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
P1
P
0.21631
0.38206
0
0.898
2.4
P2
P
0.1226
0.4167
0
0.04
1.2
Al1
Al
0.37846
0.20842
0
0.4495
2.5
Al3+1
Al3+
0.37846
0.20842
0
0.4495
2.5
Al2
Al
0.4104
0.1156
0
0.02
1.6
Al2+1
Al3+
0.4104
0.1156
0
0.02
1.6
O1-1
O1-
0.31508
0.32477
0
0.959
4.6
O1-2
O1-
0.15488
0.35625
0.2302
1.008
6.8
O1-3
O1-
0.2418
0.49346
0
0.926
4.9
O1-31
O1-
0.187
0.511
0
0.04
3.3
O1-32
O1-
0.517
0.19
0
0.04
3.3
O1-41
O1-
0.015
0.445
0
0.04
3.3
C1
C
0.5
0.5
0.743
0.37
4.3
C2
C
0.449
0.522
0.5
0.82
45.8
C3
C
0.4857
0.513
0
0.259
23.7
C4
C
0.4676
0.0389
0
0.381
10.5
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IZA-SC
)