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

Table 2 · Orayech et al. 2016

Table 2 · Orayech et al. 2016

status published · visibility public · id tbl:10.1016-j.poly.2016.09.066.2

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Orayech et al. 2016
Table
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(\AA^{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)
01, 02, 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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