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GaGeO-CJ63
XPD
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GaGeO-CJ63
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Powder Pattern
Framework Type
JST
Powder Diffraction Pattern for GaGeO-CJ63
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 a -3
(# 205)
Cell parameters:
a
=
16.5716 Å
b
=
16.5716Å
c
=
16.5716 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
|
Ni
8
(EDA)
3
|
[
Ga
16
Ge
32
O
96
]
-
JST
EDA = C
2
H
8
N
2
= ethylenediamine
=
ethane-1,2-diamine
SMILES: C(CN)N
;
Images:
stick
or
Show Model
Refinement:
X-ray single crystal refinement, R(F) = 0.0481, R(wF
2
) = 0.1153
Reference:
Han, Y., Li, Y., Yu, J. and Xu, R.
Angew. Chem. Int. Ed.
,
50
, 3003-3005 (2011)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Ga1
Ga
0.84078
0.06714
0.07681
0.33
1.42
Ge1
Ge
0.84078
0.06714
0.07681
0.67
1.42
Ga2
Ga
0.86187
0.25744
0.08795
0.33
1.34
Ge2
Ge
0.86187
0.25744
0.08795
0.67
1.34
O1
O
0.9276
0.2882
0.1671
1
2.41
O2
O
0.8174
0.1642
0.116
1
2.37
O3
O
0.9218
0.0257
0.1328
1
2.29
O4
O
0.7558
0.003
0.0842
1
2.64
Ni1
Ni
0.83408
0.83408
0.83408
1
1.8
C1
C
0.6826
0.9217
0.8326
1
9.32
H1A
H
0.672
0.934
0.7764
1
11.13
H1B
H
0.632
0.9282
0.8613
1
11.13
C2
C
0.8607
0.734
0.9786
1
5.29
H2C
H
0.9183
0.7254
0.9851
1
6.32
H2D
H
0.835
0.7216
0.0297
1
6.32
N1
N
0.7041
0.8394
0.8371
1
4.66
H1C
H
0.6831
0.812
0.7952
1
5.6
H1D
H
0.6854
0.8175
0.8832
1
5.6
N2
N
0.8466
0.8181
0.9593
1
2.6
H2A
H
0.8882
0.8481
0.9773
1
3.08
H2B
H
0.8015
0.8351
0.9844
1
3.08
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IZA-SC
)