Table 2 Pb–O and Fe–O bond lengths and BVSsa for PbFeO3 refined from NPD pattern at RT.

From: Observation of novel charge ordering and spin reorientation in perovskite oxide PbFeO3

 

Distance (Å)

Average bond length (Å)

BVS

Fe1–O

2.090 (1)

×2

2.035

2.82

2.059 (1)

×2

  

1.955 (3)

×2

  

Fe2–O

1.989 (2)

 

2.039

2.80

2.040 (2)

   

2.101 (2)

   

2.137 (3)

   

1.945 (2)

   

2.020 (2)

   

Pb1–O

2.385 (5)

×2

2.793

1.94

2.766 (5)

×2

  

2.928 (3)

×4

  

2.958 (4)

×2

  

Pb2–O

2.475 (5)

×2

2.772

2.08

2.610 (3)

×4

  

3.043 (5)

×2

  

3.123 (5)

×2

  

Pb3–O

2.517 (5)

×2

2.806

2.06

2.713 (4)

×2

  

2.739 (5)

×2

  

2.798 (2)

×4

  

3.275 (3)

×2

  

Pb4–O

2.169 (2)

×4

2.577

3.99

2.328 (5)

×2

  

2.998 (4)

×2

  

3.221 (4)

×2

  

Pb5–O

2.095 (5)

×2

2.451

3.92

2.110 (5)

×2

  

2.747(4)

×2

  

2.852 (5)

×2

  

Pb6–O

2.184 (5)

×2

2.535

3.62

2.206 (5)

×2

  

2.510 (4)

×2

  

2.888 (2)

×4

  
  1. aVi  = ∑jSij, Sij = exp{(r0-rij)/0.37}. Values calculated using r0 = 2.112 for Pb2+, 2.042 for Pb4+, and 1.751 for Fe3+.
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