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. 2023 Feb 14;62(8):3445–3456. doi: 10.1021/acs.inorgchem.2c03475

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)
a

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.