Table 1 Lattice parameters, coordinates and displacement parameters of atoms in the Sm0.5Pr0.5FeO3 and Sm0.5Nd0.5FeO3 structures at RT, 753 and 1173 K
Atoms, sites | Parameters, residuals | Sm0.5Pr0.5FeO3 | Sm0.5Nd0.5FeO3 | ||||
---|---|---|---|---|---|---|---|
T = 298 K | T = 753 K | T = 1173 K | T = 298 K | T = 753 K | T = 1173 K | ||
a, Å | 5.4449(1) | 5.4749(1) | 5.5064(2) | 5.4248(1) | 5.4554(2) | 5.4872(2) | |
c, Å | 5.5879(1) | 5.6038(1) | 5.6165(2) | 5.5930(1) | 5.6093(2) | 5.6228(2) | |
b, Å | 7.7523(2) | 7.7962(2) | 7.8378(2) | 7.7357(2) | 7.7795(2) | 7.8210(3) | |
V, Å3 | 235.87(2) | 239.19(2) | 242.39(2) | 234.70(2) | 238.06(2) | 241.31(3) | |
Sm/Pr(Nd), 4c | x | −0.0099(3) | −0.0086(4) | −0.0081(4) | −0.0095(3) | −0.0089(4) | −0.0072(5) |
y | 0.0495(2) | 0.0466(2) | 0.0433(2) | 0.0517(2) | 0.0497(2) | 0.0451(2) | |
z | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | |
B iso, Å2 | 0.98(1) | 1.12(2) | 1.59(2) | 0.942(9) | 1.13(2) | 1.58(2) | |
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 | 0.76(3) | 0.75(4) | 1.08(5) | 0.83(3) | 0.70(4) | 1.16(5) | |
O1, 4c | x | 0.092(2) | 0.091(2) | 0.094(2) | 0.090(2) | 0.084(2) | 0.085(2) |
y | 0.481(2) | 0.484(2) | 0.481(2) | 0.4821(14) | 0.487(2) | 0.482(2) | |
z | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | |
B iso, Å2 | 0.7(2) | 0.9(3) | 1.5(3) | 0.5(2) | 0.6(3) | 1.7(3) | |
O2, 8d | x | −0.2934(13) | −0.2955(15) | −0.296(2) | −0.2961(13) | −0.299(2) | −0.289(2) |
y | 0.2939(13) | 0.2960(14) | 0.301(2) | 0.2965(12) | 0.297(2) | 0.294(2) | |
z | 0.0433(10) | 0.0403(11) | 0.0362(13) | 0.0465(9) | 0.0454(11) | 0.0462(13) | |
B iso, Å2 | 0.39(12) | 0.4(2) | 0.6(2) | 0.44(12) | 0.9(2) | 0.6(2) | |
R I | 0.104 | 0.102 | 0.109 | 0.102 | 0.104 | 0.104 | |
R P | 0.168 | 0.170 | 0.185 | 0.166 | 0.187 | 0.196 |