Table 1. Atomic Positions and Cell Parameters Obtained from the Rietveld Refinement of the NPD Data for YSr2Cu2FeO7.08a.
| atom | site | x | y | z | Biso (Å) | occ. |
|---|---|---|---|---|---|---|
| Y | 4a | 0 | 0 | 0 | 0.20(4) | 1 |
| Sr | 8h | 0 | 0.34911(7) | 0.0067(8) | 0.68(4) | 1 |
| Fe1/Cu1 | 8i | 0.0440(8) | 0.25 | 0.5584(5) | 1.0(7) | 0.426(7)/0.074(7) |
| Cu2/Fe2 | 8h | 0 | 0.42610(8) | 0.5000(5) | 0.28(3) | 0.85(1)/0.15(1) |
| O1 | 8h | 0 | 0.3257(1) | 0.4739(7) | 1.30(5) | 1 |
| O2a | 8g | 0.25 | 0.0630(1) | 0.25 | 0.39(2) | 1 |
| O2b | 8g | 0.25 | –0.0649(1) | 0.25 | 0.39(2) | 1 |
| O3 | 8i | 0.390(1) | 0.25 | 0.616(1) | 2.1(1) | 0.574(3) |
S.G. Imma (no. 74); a = 5.4053(1) Å, b = 22.9136(5) Å, c = 5.4577(1) Å, V = 675.98(2) Å3, δ = 0.92; Rp = 3.62%; Rwp = 4.66%; χ2 = 4.22.