|
Comparison of observed [44] and calculated lattice parameters and atomic positions for bulk α-FeOOH. |
||||
| 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 |
|
Calc1 = 1 × 1 × 1 unit cell; Calc2 = 1 × 3 × 2 supercell; Calc3 = 1 × 3 × 2 supercell with SP-GGA+U correction. | ||||
Kubicki et al. Geochemical Transactions 2008 9:4 doi:10.1186/1467-4866-9-4 |
||||