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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

From: Thermal Behaviour of Sm0.5 R 0.5FeO3 (R = Pr, Nd) Probed by High-Resolution X-ray Synchrotron Powder Diffraction

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

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