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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)
  1. a B iso/eq = 1/3[B 11(a*)2 a 2+ … 2B 23 b*c*bc cosα]; displacement factors are defined as exp[−1/4(B 11 (a*)2 h 2+ … 2B 23 b*c*k l)]