perovskite atlas Structures, modes and phase transitions · Josu M. Igartua · UPV/EHU

Table 8.2 · Thesis 4 · Orayech 2015

Table 8.2 · Thesis 4 · Orayech 2015

status thesis-only · visibility public · id tbl:thesis-04.8.2

Crystal structure data and refinement results, at room temperature for \mathrm{Sr}_{2} \mathrm{MSbO}_{6}; \mathrm{M}=\mathrm{Ln}(\mathrm{Nd}, \mathrm{Eu}, \mathrm{Gd}, \mathrm{Dy}, \mathrm{Ho}, \mathrm{Er}, \mathrm{Tm}, \mathrm{Yb}) and Y), from Synchrotron powder diffraction. The atomic positions and isotropic atomic displacement parameters were refined in the space group P 2_{1} / n. \mathrm{Sb} atoms occupy the site 2 \mathrm{a}(0,0,0); \mathrm{M} atoms occupy the site 2 \mathrm{ b}(0,0,1 / 2); Sr and O atoms occupy the site 4 \mathrm{e}(\mathrm{x}, \mathrm{y}, \mathrm{z}).

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Thesis 4 · Orayech 2015
Table
8.2
Compound \mathrm{Sr}_{2} \mathrm{NdSbO}_{6} \mathrm{Sr}_{2} \mathrm{EuSbO}_{6} \mathrm{Sr}_{2} \mathrm{GdSbO}_{6} \mathrm{Sr}_{2} \mathrm{DySbO}_{6} \mathrm{Sr}_{2} \mathrm{HoSbO}_{6} \mathrm{Sr}_{2} \mathrm{YSbO}_{6} \mathrm{Sr}_{2} \mathrm{ErSbO}_{6} \mathrm{Sr}_{2} \mathrm{TmSbO}_{6} \mathrm{Sr}_{2} \mathrm{YbSbO}_{6}
Sr (4e) x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
y 0.5382(2) 0.5338(2) 0.5340(3) 0.5325(3) 0.5288(4) 0.5270(1) 0.5266(5) 0.5277(4) 0.5263(4)
z 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
O1 (4e) x -0.7123(3) -0.7131(3) -0.7152(4) -0.7130(4) -0.7152(5) -0.7183(5) -0.7159(7) -0.7181(3) -0.7148(5)
y 0.2066(1) 0.2074(3) 0.2095(4) 0.2073(4) 0.2095(5) 0.2126(5) 0.2102(7) 0.2123(3) 0.2091(5)
z -0.0414(1) -0.0384(2) -0.0374(3) -0.0345(3) -0.0333(5) -0.0360(1) -0.0317(7) -0.0316(3) -0.0293(5)
O2 (4e) x -0.4171(2) -0.4231(3) -0.4251(3) -0.4309(4) -0.4332(6) -0.4279(2) -0.4364(8) -0.4366(4) -0.4412(6)
y 0.5152(2) 0.5135(8) 0.5135(3) 0.5128(2) 0.5122(3) 0.5114(8) 0.5112(5) 0.5117(2) 0.5111(3)
z -0.2528 -0.2528 -0.2528 -0.2528 -0.2528 -0.2528 -0.2528 -0.2528 -0.2528
O3 (4e) x -0.2066(3) -0.2074(2) -0.2095(4) -0.2073(3) -0.2095(5) -0.2126(5) -0.2102(7) -0.2123(3) -0.2091(5)
y 0.2876(3) 0.2868(1) 0.2847(4) 0.2869(4) 0.2847(5) 0.2816(5) 0.2840(7) 0.2818(3) 0.2851(5)
z 0.0414(2) 0.0384(4) 0.0374(3) 0.0345(3) 0.0333(5) 0.0360(4) 0.0317(7) 0.0316(3) 0.0293(5)
B_{\text {iso }}\left({ }^{2}\right) M 0.26(1) 0.68(1) 0.28(5) 0.79(3) 0.43(7) 0.42(1) 0.38(8) 0.64(1) 0.43(3)
Sb 0.30(2) 0.28(2) 0.20(4) 0.47(1) 0.49(1) 0.40(5) 0.30(1) 0.28(5) 0.26(1)
Sr 0.79(3) 0.86(1) 0.80(2) 1.04(7) 0.65(8) 0.63(1) 0.87(2) 0.72(3) 1.04(8)
O1, O2, O3 1.10(2) 1.06(3) 0.88(6) 1.23(2) 0.91(2) 0.97(8) 1.10(1) 1.08(1) 1.08(1)
Cell parameters a(\AA) 5.8818(1) 5.8573(8) 5.8455(1) 5.8455(8) 5.8231(1) 5.8178(5) 5.8108(1) 5.8029(1) 5.7945(1)
b(\AA) 5.9595(1) 5.9121(8) 5.8971(8) 5.8608(7) 5.8486(1) 5.8436(4) 5.8350(1) 5.8192(8) 5.8074(1)
c(\AA) 8.3645(1) 8.3155(1) 8.2967(1) 8.2583(1) 8.2483(1) 8.2410(8) 8.2303(1) 8.2130(1) 8.1992(1)
\beta\left({ }^{\circ}\right) 90.28(1) 90.24(1) 90.23(1) 90.19(1) 90.16(1) 90.17(1) 90.16(1) 90.14(1) 90.12(1)
\mathrm{V}\left(\AA^{3}\right) 293.19(1) 287.96(1) 286.00(1) 282.05(1) 280.91(1) 280.17(1) 279.06(1) 277.34(1) 275.94(1)
Modes amplitudes \mathrm{GM}^{4+} 1.42(2) 1.31(5) 1.29(2) 1.20(1) 1.21(8) 1.21(7) 1.15(6) 1.10(1) 1.02(4)
\mathrm{X}^{3+} 1.02(1) 0.97(2) 0.96(1) 0.90(7) 0.87(5) 0.82(4) 0.81(2) 0.80(1) 0.71(2)
\mathrm{X}^{5+} 0.56(4) 0.48(1) 0.45(1) 0.45(4) 0.41(2) 0.38(3) 0.35(1) 0.35(1) 0.29(6)

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