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

Table 1 · Gateshki et al. 2007

Table 1 · Gateshki et al. 2007

status published · visibility public · id tbl:10.1016-j.jssc.2007.05.022.1


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Gateshki et al. 2007
Table
1
Temperature space group Agreement factors Lattice parameters ( Å ) Atom Wyck. pos. x y z B_{\text {iso }}\left(\AA^{2}\right)
300 K a=5.7463(1) W 2a 0 0 0 0.5(1)
P 2_{1} / n b=5.8189(1) Cd 2b 1/2 1/2 0 0.7(1)
R_{\mathrm{wp}}=7.18 \% c=8.1465(1) Sr 4e 0.0081(7) 0.5375(1) 0.2508(3) 0.9(1)
R_{\mathrm{B}}=4.29 \% \beta=90.071^{\circ}(1) \mathrm{O}_{1} 4e 0.089(1) 0.021(2) -0.23(1) 2.7(1)
\chi^{2}=11.6 \mathrm{O}_{2} 4e 0.254(2) -0.194(2) 0.032(2) 2.7(1)
\mathrm{O}_{3} 4e 0.182(2) 0.250(2) 0.058(2) 2.7(1)
773 K a=5.7905(1) W 2a 0 0 0 0.7(1)
P 2_{1} / n b=5.8122(1) Cd 2b 1/2 1/2 0 1.2(1)
R_{\mathrm{wp}}=7.19 \% c=8.1974(1) Sr 4e 0.0050(1) 0.5261(3) 0.2512(5) 1.8(1)
R_{\mathrm{B}}=4.06 \% \beta=90.091^{\circ}(1) \mathrm{O}_{1} 4e 0.073(3) 0.024(2) -0.216(2) 3.9(1)
\chi^{2}=9.86 \mathrm{O}_{2} 4e 0.282(2) -0.203(2) 0.009(3) 3.9(1)
\mathrm{O}_{3} 4e 0.179(3) 0.264(3) 0.046(2) 3.9(1)
1120 K a=5.8273(1) W 2a 0 0 0 1.5(1)
I 4 / m c=8.2564(1) Cd 2b 0 0 1/2 2.2(1)
R_{\mathrm{wp}}=8.02 \% Sr 4d 0 1/2 1/4 3.4(1)
R_{\mathrm{B}}=4.5 \% \mathrm{O}_{1} 4e 0 0 0.230(2) 6.1(1)
\chi^{2}=14.1 \mathrm{O}_{2} 8 h 0.265(2) 0.181(3) 0 6.1(1)

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