Skip to main content

Table 1 Comparison of observed [44] and calculated lattice parameters and atomic positions for bulk α-FeOOH.

From: Periodic density functional theory calculations of bulk and the (010) surface of goethite

 

Experimental

Calc1

Calc2

Calc3

a

9.95

9.94

9.95

9.95

b

3.01

2.99

3.00

3.00

c

4.62

4.60

4.60

4.60

α = β = γ

90

90

90

90

O1

.05, .75, .20

.05, .75, .20

.05, .75, .20

.06, .75, .20

O2

.20, .75, .71

.20, .75, .71

.20, .75, .70

.20, .75, .68

O3

.30, .25, .22

.30, .25, .21

.30, .25, .20

.30, .25, .19

O4

.45, .25, .70

.45, .25, .70

.45, .25, .70

.44, .25, .70

O5

.55, .75, .30

.55, .75, .30

.55, .75, .30

.56, .75, .30

O6

.70, .75, .78

.70, .75, .79

.70, .75, .80

.70, .75, .82

O7

.80, .25, .28

.80, .25, .29

.80, .25, .30

.80, .25, .32

O8

.95, .25, .80

.95, .25, .80

.95, .25, .80

.94, .25, .80

Fe1

.15, .25, .95

.15, .25, .96

.15, .25, .96

.15, .25, .94

Fe2

.35, .75, .45

.35, .75, .46

.35, .75, .46

.35, .75, .44

Fe3

.65, .25, .55

.65, .25, .54

.65, .25, .54

.65, .25, .56

Fe4

.85, .75, .05

.85, .75, .04

.85, .75, .05

.85, .75, .06

H1

.10, .75, .40

.08, .75, .41

.08, .75, .40

.09, .75, .40

H2

.40, .25, .90

.42, .25, .91

.42, .25, .90

.41, .25, .90

H3

.60, .75, .10

.58, .75, .09

.58, .75, .09

.59, .75, .10

H4

.90, .25, .60

.92, .25, .59

.92, .25, .59

.91, .25, .60

  1. Calc1 = 1 × 1 × 1 unit cell; Calc2 = 1 × 3 × 2 supercell; Calc3 = 1 × 3 × 2 supercell with SP-GGA+U correction.