Database of Zeolite Structures
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-WEN
Framework Type
-WEN
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-WEN
Tiling
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-WEN
Framework
Wenkite
XPD
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Wenkite
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-WEN
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-WEN
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-WEN
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-WEN
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-WEN
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-WEN
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-WEN
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-WEN
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-WEN
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Characteristic Units
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Powder Pattern
Framework Type
-WEN
Powder Diffraction Pattern for Wenkite
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 -6 2 m
(# 189)
Cell parameters:
a
=
13.511 Å
b
=
13.511Å
c
=
7.462 Å
α =
90°
β =
90°
γ =
120 °
Chemical Formula
|
Ba
4
(Ca,Na
2
)
3
(SO
4
)
3
H
2
O
|
[
Al
8
Si
12
O
39
(OH)
2
]
-
-WEN
Refinement:
X-ray single crystal refinement, R=0.10
Reference:
Merlino, S.
Acta Crystallogr.
,
B30
, 1262-1266 (1974)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
NA
Na
0.4988
0.2743
0
0.083
2.42
K1
K
0
0
0.5
0.125
2.04
K2
K
0.3932
0
0.5
0.125
1.78
CA
Ca
0.4988
0.2743
0
0.917
2.42
BA1
Ba
0
0
0.5
0.875
2.04
BA2
Ba
0.3932
0
0.5
0.875
1.78
S
S
0.52
0.52
0
1
1.3
SI1
Si
0.2666
0.1336
0.2178
0.6
0.8
SI2
Si
0.438
0.3008
0.5
0.56
0.4
SI3
Si
0.66667
0.33333
0.397
0.11
0.4
AL1
Al
0.2666
0.1336
0.2178
0.4
0.8
AL2
Al
0.438
0.3008
0.5
0.44
0.4
AL3
Al
0.66667
0.33333
0.397
0.39
0.4
O1
O
0.296
0.145
0
1
0.2
O2
O
0.392
0.215
0.317
1
1.4
O3
O
0.216
0
0.294
1
0.8
O4
O
0.17
0.17
0.275
1
1
O5
O
0.399
0.399
0.5
1
2.2
O6
O
0.58
0.378
0.5
1
1.3
O7
O
0.66667
0.33333
0.17
0.5
3
OH7
O1-(OH)
0.66667
0.33333
0.17
0.5
3
OH8
O1-(OH)
0.421
0.402
-0.049
0.25
0.9
OH9
O1-(OH)
0.492
0.606
0.074
0.25
2.6
OH10
O1-(OH)
0.599
0.553
-0.158
0.25
1.6
OH11
O1-(OH)
0.591
0.499
0.154
0.25
2.9
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IZA-SC
)