Database of Zeolite Structures
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AHT
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AHT
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AHT
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AHT
Framework
AlPO - H2
NMR
Phosphorus-31
AlPO-H2, as-made
AlPO-E, dehydrated
XPD
Calculated pattern
AlPO - H2
3D Drawing
AHT
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AHT
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AHT
Reference Material
AHT
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AHT
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AHT
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AHT
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AHT
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AHT
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Characteristic Units
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Powder Pattern
Framework Type
AHT
Powder Diffraction Pattern for AlPO - H2
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 1 1 2
1
(# 4)
Cell parameters:
a
=
9.486 Å
b
=
9.914Å
c
=
8.126 Å
α =
90°
β =
90°
γ =
121.49 °
Chemical Formula
|
(H
2
O)
16
|
1/2
[
Al
12
P
12
O
48
]
1/2
-
AHT
Refinement:
X-ray Rietveld refinement, R
wp
=0.127
Comment:
unique axis c
Reference:
Higgins, J.B.
private communication
,
, (0)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
AL1
Al
0
0.215
0.139
1
1.263
AL2
Al
0.347
0.303
0.664
1
1.263
AL3
Al
0.348
0.037
0.134
1
1.263
P1
P
0.007
0.094
0.526
1
1.263
P2
P
0.366
0.349
0.064
1
1.263
P3
P
0.373
0.038
0.537
1
1.263
O1
O
0.014
0.067
0.013
1
2.052
O2
O
0
0.116
0.337
1
2.052
O3
O
0.229
0.347
0.165
1
2.052
O4
O
0.419
0.234
0.112
1
2.052
O5
O
0.352
0.333
0.876
1
2.052
O6
O
0.512
0.523
0.067
1
2.052
O7
O
0.16
0.254
0.576
1
2.052
O8
O
-0.229
0.112
0.111
1
2.052
O9
O
0.406
0.166
0.661
1
2.052
O10
O
0.362
0.035
0.348
1
2.052
O11
O
0.525
0.038
0.605
1
2.052
O12
O
-0.138
0.097
0.608
1
2.052
H2O1
O2-(H2O)
0.016
0.277
-0.097
1
1.815
H2O2
O2-(H2O)
-0.045
0.384
0.196
1
1.815
H2O3
O2-(H2O)
0.262
0.615
0.365
1
2.607
H2O4
O2-(H2O)
0.752
0.408
0.265
1
2.607
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IZA-SC
)