20
E. K. Hamal and M. C. Toroker
Table 18 Bond lengths around the site where the excess oxygen atom will penetrate. The
corresponding atomic bond numbers are shown in Fig. 13. The distances are calculated at
intermediate A for different Fe concentrations and at no strain, 5% strain and −5% strain
No strain
%
0
8
25
33
42
Ni–O [Å] (1)
1.844
1.860
1.867
1.875
1.888
Ni–O [Å] (2)
1.906
1.913
1.875
1.874
1.914
Ni–O [Å] (3)
1.904
1.908
1.853
1.893
1.922
Average [Å]
1.885
1.894
1.865
1.880
1.908
Strain 5%
%
0
8
25
33
42
Ni–O [Å] (1)
1.830
1.860
1.866
2.207
1.827
Ni–O [Å] (2)
1.958
1.949
1.917
1.904
1.935
Ni–O [Å] (3)
1.953
1.949
1.884
1.957
1.870
Average [Å]
1.914
1.919
1.889
2.023
1.877
Strain −5%
%
0
8
25
33
42
Ni–O [Å] (1)
1.854
1.867
2.178
2.222
2.057
Ni–O [Å] (2)
1.865
1.865
1.872
1.857
1.962
Ni–O [Å] (3)
1.865
1.865
1.863
1.865
2.008
Average [Å]
1.861
1.866
1.971
1.981
2.009