Table 2 Fe–O bond distances for the surface I slab model of the (100) surface of goethite

Fe–OH₂ (Fe–OII)

Unbound

2.45

2.39

2.41

2.15

Fe–OH (Fe–OI)

2.02

2.10

2.11

2.09

2.09

Fe–O (Fe–Oi, Fe–Oii)

1.91, 1.91

2.01, 1.95

2.01, 1.94

2.01, 1.98

1.95, 1.97

Fe–OH

2.17, 2.17, 2.17

2.14, 2.14, 2.19

2.15, 2.15, 2.16

2.13, 2.13, 2.16

2.19, 2.19, 2.10

Fe–O

1.91, 1.91, 1.91

1.94, 2.01, 2.01

1.93, 2.00, 2.00

1.98, 2.00, 2.00

1.94, 1.93, 1.93