Table 1 Structural data of Fe5O6 at 11.4 GPa.

The least-squares refinement of the unit cell parameters was performed against 200 reflections. The refinement of 10 atomic fractional coordinates and the scale factor was performed against 81 Fo2 (after averaging symmetry equivalents), and converged with satisfactory statistical parameters (R = 10%, Rall = 11%).

P (GPa)11.4
T (K)300
K0 (GPa)173(2)
a (Å)2.815(10)
b (Å)9.795(3)
c (Å)15.011(4)
<Fe4c-O> (Å)2.076
<Fe8f1-O> (Å)2.058
<Fe8f2-O> (Å)2.075
x, y, z (Fe4c)0, 0.6379(5), ¼
x, y, z (Fe8f1)0, 0.1341(3), 0.4527(3)
x, y, z (Fe8f2)0, 0.3959(4), 0.3568(4)
x, y, z (O1)0, 0.290(2), ¼
x, y, z (O2)0, 0.782(2), 0.421(2)
x, y, z (O3)0, 0.043(2), 0.332(2)
x, y, z (O4)0, ½, 0