HEU
Framework Type
HEU
Powder Diffraction Pattern for Heulandite
Set Parameters:
2θ range:
°
-
°
Step size:
°2θ
Background:
Polarization factor:
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
Peak shape parameters
(The pattern is calculated using a pseudo Voigt function with FWHM = sqrt(U + V tan θ + W tan
2
θ))
:
Peak range:
FWHM
Mixing parameter:
%
Peak width:
set UVW at
calculate UVW such that
U =
FWHM =
at
°2θ
V =
FWHM =
at
°2θ
W =
FWHM =
at
°2θ
Intensity scale:
Reference peak, scaled to
,
is the
highest peak in 2θ range
peak closest to
°2θ
reflection (hkl)
Plot parameters:
Output:
on screen
Postscript
HP-GL
ASCII
Size:
small (410x310)
medium (640x480)
large (880x650)
Intensity axis:
-
List hkl and intensity
plot powder pattern
Crystal data:
Composition:
|
Na
0.1
K
8.57
Ba
0.04
(H
2
O)
19.56
|
[
Si
26.83
Al
9.31
O
72
]
Refined composition:
|
K
8.48
(H
2
O)
18
|
[
Si
26.64
Al
9.36
O
72
]
Space group:
C12/m1
(# 12)
Setting:
Cell parameters:
a
=
17.767Å
b
=
17.958Å
c
=
7.431Å
α =
90°
β =
115.93°
γ =
90°
Refinement:
X-ray single crystal refinement, R
w
=0.07
Reference:
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
K1
K
0.079
0.0
0.281
0.34
19.1
K2
K
0.071
0.0
0.110
0.36
10.6
K3
K
0.241
0.500
0.061
0.74
3.4
K4
K
0.210
0.500
-0.033
0.19
4.6
K5
K
0.032
0.500
0.190
0.49
9.6
SI1
Si
0.1794
0.1686
0.0978
0.74
1.0
SI2
Si
0.2146
0.4108
0.5063
0.74
1.1
SI3
Si
0.2083
0.1912
0.7161
0.74
1.0
SI4
Si
0.0668
0.2983
0.4176
0.74
1.1
SI5
Si
0.0
0.2173
0.0
0.74
1.3
AL1
Al
0.1794
0.1686
0.0978
0.26
1.0
AL2
Al
0.2146
0.4108
0.5063
0.26
1.1
AL3
Al
0.2083
0.1912
0.7161
0.26
1.0
AL4
Al
0.0668
0.2983
0.4176
0.26
1.1
AL5
Al
0.0
0.2173
0.0
0.26
1.3
O1
O
0.1981
0.5000
0.4565
1.0
2.3
O2
O
0.2330
0.1213
0.6144
1.0
2.7
O3
O
0.1882
0.1535
0.8902
1.0
3.0
O4
O
0.2304
0.1008
0.2473
1.0
2.5
O5
O
0.0
0.3257
0.5000
1.0
3.2
O6
O
0.0805
0.1614
0.0499
1.0
2.6
O7
O
0.1226
0.2296
0.5515
1.0
3.2
O8
O
0.0142
0.2709
0.1891
1.0
3.4
O9
O
0.2153
0.2492
0.1928
1.0
2.4
O10
O
0.1208
0.3708
0.4225
1.0
2.8
H2O1
O2-(H2O)
0.408
0.092
0.049
1.0
9.7
H2O2
O2-(H2O)
0.008
0.099
0.414
0.5
8.0
H2O3
O2-(H2O)
0.365
0.500
0.334
0.45
6.7
H2O4
O2-(H2O)
0.419
0.500
0.207
0.55
10.3
H2O5
O2-(H2O)
0.0
0.500
0.500
1.0
10.9
Copyright © 2007 Structure Commission of the International Zeolite Association (
IZA-SC
)
