Entry # 96-410-2356 (refined structure)

Phase classification
Formula O2Ti
I/Ic 3.410000

References

Publication of original data

Bibliography Eugen Dorolti, Laurent Cario, Benoît Corraze, Etienne Janod, Cristian Vaju, Hyun-Joo Koo, Erjun Kan, Myung-Hwan
Whangbo, "Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in theNew Lacunar Spinel GaTi3VS8",
Journal of the American Chemical Society 132, 5704-5710 (2010)
Origin of original data
Source of COD (Crystallography Open Database)
original entry
Link to orig. 4102355
entry

Refined crystal structure

Crystallographic data
Space group P 42/m n m (136)
Crystal system tetragonal
Cell a= 4.5888 Å c= 2.9576 Å
parameters
Atom Element Oxid. x y z Bi Focc
coordinates Ti 0.000 0.000 0.000 1.000000 1.000000
O 0.302 0.302 0.000 1.000000 1.000000

Refined diffraction data

Diffraction lines
d [Å] Int. h k l Mult.
3.2448 1000.0 1 1 0 4
3.2448 497.6 1 1 0 4
2.4860 476.0 1 0 1 8
2.4860 238.0 1 0 1 8
2.2944 67.3 2 0 0 4
2.2944 33.7 2 0 0 4
2.1858 187.5 1 1 1 8
2.1858 93.7 1 1 1 8
2.0522 60.1 2 1 0 8
2.0522 31.3 2 1 0 8
1.6860 548.1 2 1 1 16
1.6860 271.6 2 1 1 16
1.6224 168.3 2 2 0 4
1.6224 84.1 2 2 0 4
1.4788 76.9 0 0 2 2
1.4788 38.5 0 0 2 2
1.4511 81.7 3 1 0 8
1.4511 40.9 3 1 0 8
1.4224 4.8 2 2 1 8
1.4224 2.4 2 2 1 8
1.3586 185.1 3 0 1 8
1.3586 91.3 3 0 1 8
1.3456 93.7 1 1 2 8
1.3456 45.7 1 1 2 8
1.3027 12.0 3 1 1 16
1.3027 7.2 3 1 1 16
1.2727 2.4 3 2 0 8
1.2727 0.0 3 2 0 8
1.2430 19.2 2 0 2 8
1.2430 9.6 2 0 2 8
1.1997 9.6 2 1 2 16
1.1997 4.8 2 1 2 16
1.1691 40.9 3 2 1 16
1.1691 19.2 3 2 1 16
1.1472 28.8 4 0 0 4
1.1472 14.4 4 0 0 4
1.1129 9.6 4 1 0 8
1.1129 4.8 4 1 0 8
1.0929 64.9 2 2 2 8
1.0929 31.3 2 2 2 8

Diffraction pattern graphics

 Rietveld refinement using FullProf

Refinement results
Automatic No
refinement
Final weighted 53.0
average Bragg
R-factor
Final reduced 2.7
chi2
FullProf Your Chi-square is NOT HIGH but the model could be improved => Your Chi-square is NOT HIGH but the model could be
comment improved if the statistic is good enough!
Refined parameters
Parameter Final value
Zero_pat1 0.0272459
Fixed parameters
Parameter Final value
SyCos_pat1 0
SySin_pat1 0
Lambda_pat1 1.54187
P0_mabs_pat1 0
Cp_mabs_pat1 0
Tau_mabs_pat1 0.1
Bck_0_pat1 1
Bck_1_pat1 0
Bck_2_pat1 0
Bck_3_pat1 0
Scale_ph1_pat1 0.000502751
Bover_ph1_pat1 0
Strain1_ph1_pat1 0
Strain2_ph1_pat1 0
Strain3_ph1_pat1 0
G-Size_ph1_pat1 0
L-Size_ph1_pat1 0
Y-cos_ph1_pat1 0
EtaRght0_ph1_pat1 0
X-tan_ph1_pat1 0
U-Cagl_ph1_pat1 0
V-Cagl_ph1_pat1 0
W-Cagl_ph1_pat1 0.0144
EtaPV_ph1_pat1 0.12
Cell_A_ph1_pat1 4.58878
Cell_B_ph1_pat1 4.58878
Cell_C_ph1_pat1 2.95756
Cell_D_ph1_pat1 90
Cell_E_ph1_pat1 90
Cell_F_ph1_pat1 90
Or1_ph1_pat1 0
Or2_ph1_pat1 0
Asym1_ph1_pat1 0
Asym2_ph1_pat1 0
Asym3_ph1_pat1 0
Asym4_ph1_pat1 0
X_Ti1_ph1 0
Y_Ti1_ph1 0
Z_Ti1_ph1 0
Biso_Ti1_ph1 1
Occ_Ti1_ph1 1
X_O2_ph1 0.30233
 Y_O2_ph1 0.30233
Z_O2_ph1 0
Biso_O2_ph1 1
Occ_O2_ph1 1