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 |