Table 1 Lattice parameters, coordinates and displacement parameters of atoms in La1−x Sm x FeO3 structures
From: Structure Peculiarities of Micro- and Nanocrystalline Perovskite Ferrites La1−x Sm x FeO3
Atoms, sites | Parameters, residuals | x = 0.2 | x = 0.4 | x = 0.5a, 1073 K | x = 0.5a, 1473 K | x = 0.6 | x = 0.8 |
|---|---|---|---|---|---|---|---|
a, Å | 5.5284(8) | 5.4921(5) | 5.477(1) | 5.4750(3) | 5.4618(3) | 5.4319(9) | |
b, Å | 5.5694(8) | 5.5759(5) | 5.565(1) | 5.5731(3) | 5.5839(3) | 5.5914(9) | |
c, Å | 7.833(1) | 7.8000(7) | 7.782(2) | 7.7825(4) | 7.7717(4) | 7.742(2) | |
V, Å3 | 241.19(8) | 238.86(7) | 237.2(2) | 237.46(4) | 237.02(4) | 235.1(2) | |
La/Sm, 4c | x | −0.0087(3) | −0.0096(3) | −0.0032(10) | −0.0095(3) | −0.0105(2) | −0.0105(4) |
y | 0.0354(2) | 0.0432(1) | 0.0421(2) | 0.0448(1) | 0.0481(1) | 0.0523(2) | |
z | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | |
B iso, Å2 | 0.53(2) | 0.51(2) | 0.68(3) | 0.54(2) | 0.71(2) | 0.71(3) | |
Fe, 4b | x | 0 | 0 | 0 | 0 | 0 | 0 |
y | 1/2 | 1/2 | 1/2 | 1/2 | 1/2 | 1/2 | |
z | 0 | 0 | 0 | 0 | 0 | 0 | |
B iso, Å2 | 1.15(4) | 1.27(4) | 1.38(6) | 0.81(4) | 0.99(3) | 0.89(6) | |
O1, 4c | x | 0.051(3) | 0.080(2) | 0.080(3) | 0.0820(15) | 0.0943(12) | 0.087(2) |
y | 0.5028(13) | 0.4703(14) | 0.466(2) | 0.4764(13 | 0.4632(11) | 0.468(2) | |
z | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | |
B iso, Å2 | 0.9(4) | 2.4(3) | 0.6(2) | 2.4(2) | 1.8(2) | 0.5(3) | |
O2, 8d | x | −0.314(2) | −0.3047(12) | −0.315(2) | −0.2908(12) | −0.2837(9) | −0.3078(15) |
y | 0.284(2) | 0.2753(13) | 0.274(2) | 0.2865(12) | 0.2863(9) | 0.284(2) | |
z | 0.0392(15) | 0.0475(9) | 0.054(2) | 0.0467(8) | 0.0543(6) | 0.0519(11) | |
B iso, Å2 | 2.1(3) | 1.5(2) | 0.6(2) | 1.5(2) | 0.89(13) | 0.6(3) | |
R I | 0.071 | 0.056 | 0.104 | 0.046 | 0.053 | 0.089 | |
R P | 0.144 | 0.116 | 0.183 | 0.124 | 0.106 | 0.181 |