Table 3 Numbers of MnO6 and NiO6 octahedra and MnO4 and NiO4 tetrahedra configurations for the pristine and S-substituted LNMO (003) surfaces at different delithiation levels.

From: Theoretical insights on alleviating lattice-oxygen evolution by sulfur substitution in Li1.2Ni0.6Mn0.2O2 cathode material

  

LMNO

S-substituted LMNO

  

Octahedral

Tetrahedral

Octahedral

Tetrahedral

  

Mn

Ni

Mn

Ni

Mn

Ni

Mn

Ni

Delithiation State (x)

0.00

12

4

0

0

12

4

0

0

0.13

12

4

0

0

12

3

0

1

0.26

12

4

0

0

12

3

0

1

0.40

10

2

2

2

12

3

0

1

0.56

10

2

2

2

12

3

0

1

0.67

10

2

2

2

10

1

2

2

0.80

9

2

3

2

10

1

2

2

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