SZR
Framework Type
SZR
Powder Diffraction Pattern for SUZ-4
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:
|
K
+
4
|
[
T
36
O
72
]
-
SZR
Refined composition:
|
K
+
3.86
|
[
Si
36
O
72
]
-
SZR
Space group:
Cmmm
(# 65)
Setting:
Cell parameters:
a
=
18.8064Å
b
=
14.2298Å
c
=
7.4548Å
α =
90.0°
β =
90.0°
γ =
90.0°
Refinement:
X-ray (synchrotron) Rietveld refinement, R
wp
=0.11 R(F
2
)=0.13
Reference:
Strohmaier, K.G., Afeworki, M. and Dorset, D.L.
Z. Kristallogr.
,
221
, 689-698 (2006)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Si1
Si
0.0818
0.1976
0.2926
1
1.026
Si2
Si
0.1463
0
0.2905
1
1.026
Si3
Si
0.2677
0
0
1
1.026
Si4
Si
0.1726
0.2974
0
1
1.026
O1
O
0
0.2209
0.2449
1
1.816
O2
O
0.0995
0.0916
0.2387
1
1.816
O3
O
0.2195
0
0.1796
1
1.816
O4
O
0.25
0.25
0
1
1.816
O5
O
0.3196
0.0906
0
1
1.816
O6
O
0.1309
0.2683
0.1811
1
1.816
O7
O
0.1677
0
0.5
1
1.816
O8
O
0.0992
0.2173
0.5
1
1.816
K1
K
0
0
0
1
4.500
K2
K
0.25
0.25
0.5
0.191
37.18
K3
K
0.2151
0.4015
0.5
0.137
1.973
Copyright © 2007 Structure Commission of the International Zeolite Association (
IZA-SC
)
