Table 1 The BV parameters b, R0, cutoff radius Rco and the relative bond softness |σX-σA|, taken from ref. 32.

From: High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory

anion

b[Å]32

R0[Å]32

Rco [Å]

|σX-σA|32

N c

Rmin [Å]

D0 [eV]

O(−2)

0.516

1.17096

6

0.11905

5.021

1.94001

0.98816

S(−2)

0.653

1.46652

6

0.19586

4.604

2.40971

1.04027

Se(−2)

0.684

1.62021

7

0.21320

5.118

2.68386

0.88750

Te(−2)

0.729

1.71028

7

0.23869

4.333

2.73313

0.88544

F(−1)

0.508

1.08674

6

0.11415

5.289

1.87265

0.49611

Cl(−1)

0.634

1.39892

6

0.18542

5.258

2.39647

0.49302

Br(−1)

0.675

1.51288

7

0.20822

5.263

2.58255

0.44910

I(−1)

0.735

1.64829

7

0.24210

5.000

2.78807

0.44117

  1. The average cation coordination number Nc is obtained by gathering statistics with the lithium ion coordination numbers in compounds found in structure database. Based on the BV parameters and the value of Nc, the Morse potential parameters, energy minimum distance Rmin and dissociation energy D0, are derived according to the BV-based force-field model.
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