Table 1 Coordinates and atomic displacement parameters in HoCo0.5Cr0.5O3 structure (space group Pbnm) at 300 and 1140 K
From: Anomalous Thermal Expansion of HoCo0.5Cr0.5O3 Probed by X-ray Synchrotron Powder Diffraction
Parameters | Ho, 4c | Co/Cr, 4b | O1, 4c | O2, 8d | ||||
|---|---|---|---|---|---|---|---|---|
300 K | 1140 K | 300 K | 1140 K | 300 K | 1140 K | 300 K | 1140 K | |
x/a | −0.01617(9) | −0.0155(2) | 0 | 0.1043(9) | 0.1074(11) | −0.3090(7) | −0.3130(9) | |
y/b | 0.06694(8) | 0.0654(1) | ½ | 0.4670(9) | 0.4675(12) | 0.3057(7) | 0.3061(9) | |
z/c | ¼ | 0 | ¼ | 0.0541(5) | 0.0539(6) | |||
B eq a | 0.556(8) | 1.52(2) | 1.65(3) | 2.63(5) | 2.9(2) | 5.0(3) | 3.14(14) | 4.7(2) |
B 11 | 0.61(2) | 1.53(3) | 1.64(5) | 2.68(8) | 3.6(3) | 5.7(5) | 2.9(2) | 4.2(3) |
B 22 | 0.48(2) | 1.33(2) | 1.74(5) | 2.64(9) | 3.2(3) | 5.2(5) | 2.5(2) | 3.8(3) |
B 33 | 0.58(2) | 1.72(3) | 1.56(5) | 2.57(7) | 1.9(3) | 4.2(4) | 4.0(3) | 6.1(4) |
B 12 | −0.07(2) | −0.13(4) | 0.05(6) | −0.03(10) | 0.2(3) | 0.6(4) | −1.0(2) | −1.4(3) |
B 13 | 0 | −0.04(6) | −0.04(10) | 0 | 0.5(2) | −0.2(3) | ||
B 23 | 0 | −0.02(4) | 0.03(5) | 0 | −0.3(2) | −0.8(3) | ||
Lattice parameters | a = 5.19695(8) Å, b = 5.46911(8) Å, c = 7.45765(9) Å (at 300 K) | |||||||
a = 5.28195(7) Å, b = 5.55944(7) Å, c = 7.56949(9) Å (at 1140 K) | ||||||||