Table 1 The Ni-O bond lengths (d) in NiO6 octahedra of La3Ni2O7 slab structures under Ueff = 0 eV and Ueff = 2 eV

From: Electronic structures and multi-orbital models of La3Ni2O7 thin films at ambient pressure

Ueff (eV)

Stack

d

Three-UC

One-UC

Half-UC

Ueff = 0

1

d1

2.292

2.120

2.116

  

d2

1.965

1.973

2.003

  

d3

1.965

2.003

2.003

  

d4

2.282

2.276

2.116

  

d5

1.885

1.885

1.885

 

2

d1

2.282

2.276

–

  

d2

1.965

2.003

–

  

d3

1.965

1.973

–

  

d4

2.292

2.120

–

  

d5

1.885

1.885

–

Ueff = 2

1

d1

2.308

2.133

2.120

  

d2

1.960

1.944

1.996

  

d3

1.960

2.012

1.996

  

d4

2.307

2.364

2.120

  

d5

1.885

1.885

1.885

 

2

d1

2.307

2.364

–

  

d2

1.960

2.012

–

  

d3

1.960

1.944

–

  

d4

2.308

2.133

–

  

d5

1.885

1.885

–

  1. The unit of d are in Å.
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