Table 1 Lattice parameters, coordinates and displacement parameters of atoms in PrCo1 − x Fe x O3 (space group Pbnm)
From: Sol-Gel-Prepared Nanoparticles of Mixed Praseodymium Cobaltites-Ferrites
Atoms, sites | Parameters, residuals | x in PrCo1 − x Fe x O3 | |||||
|---|---|---|---|---|---|---|---|
0.1 | 0.3 | 0.5 (Lab-XRD) | 0.5 (Synch-XRD) | 0.7 | 0.9 | ||
a, Å | 5.3845(2) | 5.4044(2) | 5.4281(2) | 5.4290(1) | 5.4544(2) | 5.4767(2) | |
b, Å | 5.3559(2) | 5.3944(1) | 5.4406(2) | 5.4413(1) | 5.4980(2) | 5.5519(2) | |
c, Å | 7.5903(3) | 7.6297(2) | 7.6735(3) | 7.6759(2) | 7.7246(3) | 7.7699(3) | |
Pr, 4c | x | −0.0035(4) | −0.0042(4) | −0.0026(7) | −0.0059(2) | −0.0057(4) | −0.0066(3) |
y | 0.02944(9) | 0.03134(9) | 0.0334(1) | 0.03285(8) | 0.0380(1) | 0.0427(1) | |
z | ¼ | ¼ | ¼ | ¼ | ¼ | ¼ | |
B iso, Å2 | 0.78(1) | 1.02(1) | 1.02(2) | 0.699(6) | 1.18(2) | 1.19(2) | |
Fe/Co, 4b | x | 0 | 0 | 0 | 0 | 0 | 0 |
y | ½ | ½ | ½ | ½ | ½ | ½ | |
z | 0 | 0 | 0 | 0 | 0 | 0 | |
B iso, Å2 | 0.94(2) | 1.03(2) | 0.64(3) | 0.43(2) | 0.71(3) | 0.61(3) | |
O1, 4c | x | 0.053(2) | 0.036(2) | 0.031(3) | 0.063(2) | 0.044(2) | 0.091(2) |
y | 0.4966(10) | 0.4960(8) | 0.4992(11) | 0.4866(10) | 0.4926(10) | 0.4856(12) | |
z | ¼ | ¼ | ¼ | ¼ | ¼ | ¼ | |
B iso, Å2 | 0.37(8) | 0.656(3) | 0.885(4) | 1.8(3) | 0.857(2) | 0.977(3) | |
O2, 8d | x | −0.2937(12) | −0.3070(12) | −0.302(2) | −0.2866(11) | −0.3017(14) | −0.2767(15) |
y | 0.2772(14) | 0.2771(14) | 00.277(2) | 0.2787(11) | 0.2861(14) | 0.3013(12) | |
z | 0.0382(10) | 0.0440(10) | 0.0496(13) | 0.0426(8) | 0.4482(10) | 0.4651(11) | |
B iso, Å2 | 0.37(8) | 0.656(2) | 0.885(3) | 0.75(12) | 0.857(2) | 0.977(2) | |
R I | 0.042 | 0.047 | 0.054 | 0.039 | 0.061 | 0.043 | |
R P | 0.088 | 0.092 | 0.123 | 0.091 | 0.112 | 0.125 | |