. 2012 Jan 23;134(8):3737–3747. doi: 10.1021/ja208395z

Table 1. Refined Structural Parameters for Polar Corundum ScFeO₃ (R3c, a = 5.202475(4) Å, c = 14.01449(10) Å, V = 328.4944(25) Å³, χ² = 1.047, R_wp = 6.1%)^a.

	x	Y	z	100U_i/U_e	M (μ_B)
Sc1	0	0	0.04769(5)	0.378(5)
Fe1	0	0	0.257903^b	0.510(5)	2.72(4)
O1	0.3424(2)	–0.0260 (1)	0.8176(2)	0.482(5)
Fe2	0	0	0.04769(5)	0.378(5)	2.72(4)
Sc2	0	0	0.257903^b	0.510(5)

Further details of the refinement can be found in the cif file. Sc1 and Fe2 are 46% occupied whilst Sc2 and Fe1 are 54% occupied as determined from the anomalous scattering experiment.

Fixed to fix the origin.

Table 1. Refined Structural Parameters for Polar Corundum ScFeO3 (R3c, a = 5.202475(4) Å, c = 14.01449(10) Å, V = 328.4944(25) Å3, χ2 = 1.047, Rwp = 6.1%)a.

Table 1. Refined Structural Parameters for Polar Corundum ScFeO₃ (R3c, a = 5.202475(4) Å, c = 14.01449(10) Å, V = 328.4944(25) Å³, χ² = 1.047, R_wp = 6.1%)^a.