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Characteristic Units
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Loop configurations
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Home
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Powder Pattern
Framework Type
PHI
Powder Diffraction Pattern for Harmotome
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
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on line
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on line
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Crystal Data
Space Group:
P 1 2
1
/m 1
(# 11)
Cell parameters:
a
=
9.879 Å
b
=
14.139Å
c
=
8.693 Å
α =
90°
β =
124.81°
γ =
90 °
Chemical Formula
[
Al
9.3
Si
22.52
O
64
]
1/2
-
PHI
Refinement:
X-ray single crystal refinement, R
w
=0.039
Comment:
unique axis b
Reference:
Rinaldi, R., Pluth, J.J. and Smith, J.V.
Acta Crystallogr.
,
B30
, 2426-2433 (1974)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
BA
Ba
0.8629
0.25
0.19441
1
1.79
CA
Ca
0.5869
0.6286
0.4799
0.15
0
SI1
Si
0.7367
0.0248
0.284
0.75
0.82
SI2
Si
0.4214
0.141
0.0136
0.75
0.77
SI3
Si
0.0577
0.0075
0.2898
0.75
0.78
SI4
Si
0.1216
0.139
0.0375
0.75
0.85
AL1
Al
0.7367
0.0248
0.284
0.25
0.82
AL2
Al
0.4214
0.141
0.0136
0.25
0.77
AL3
Al
0.0577
0.0075
0.2898
0.25
0.78
AL4
Al
0.1216
0.139
0.0375
0.25
0.85
O1
O
0.1042
0.0896
0.1958
1
2.45
O2
O
0.647
0.5726
0.1679
1
1.8
O3
O
0.6163
0.1186
0.1792
1
1.58
O4
O
0.005
0.9083
0.1711
1
2.05
O5
O
0.9057
0.0515
0.2955
1
1.47
O6
O
0.3137
0.3709
0.1017
1
1.84
O7
O
0.7808
0.4856
0.4976
1
1.68
O8
O
0.5885
0.75
0.0573
1
1.76
O9
O
0.0661
0.25
0.0256
1
1.99
H2O1
O2-(H2O)
0.8004
0.75
0.4889
1
5.5
H2O2
O2-(H2O)
0.1148
0.75
0.4593
1
4.8
H2O3
O2-(H2O)
0.3027
0.8628
0.1324
1
5.8
H2O4
O2-(H2O)
0.4611
0.75
0.5134
1
47
H2O5
O2-(H2O)
0.5
0.5
0.5
1
35
0
0
0
0
0
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IZA-SC
)