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

Table 9.3 · Thesis 2 · Faik 2009

Table 9.3 · Thesis 2 · Faik 2009

status thesis-only · visibility public · id tbl:thesis-02.9.3

Crystal structure for \mathrm{Sr}_{2} \mathrm{CoSbO}_{6}, at room temperature, in the R \overline{3} m and R \overline{3} space groups. The atomic positions in the R \overline{3} m space group are: \mathrm{Sb} 1 / \mathrm{Co} 2(3 \mathrm{ b}: 0,0,1 / 2), \mathrm{Co} 1 / \mathrm{Sb} 2(3 \mathrm{a}: 0,0,0), \mathrm{Sr}(6 \mathrm{c}: 0,0, z), \mathrm{O} 1(18 \mathrm{ h}: x,-x, z). The atomic positions in the R \overline{3} space group are: \mathrm{Sb} 1 / \mathrm{Co} 2(3 \mathrm{ b}: 0,0,1 / 2), \mathrm{Co} 1 / \mathrm{Sb} 2(3 \mathrm{a}: 0,0,0), Sr (6c: 0,0, z), O1(18f: x, y, z).

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Thesis 2 · Faik 2009
Table
9.3
R \overline{3} m R \overline{3}
a (Å 5.6060(1) 5.6058(1)
c(\AA 13.6762(3) 13.6758(3)
\operatorname{Vol}\left(\AA^{3}\right. 372.23(1) 372.19(1)
\mathrm{O}_{1 \mathrm{x}} 0.2498(3) 0.128(1)
\mathrm{O}_{1 \mathrm{y}} -0.170(1) -0.207(1)
\mathrm{O}_{1 \mathrm{z}} 0.584(1) 0.583(1)
B_{\text {iso }}\left(\AA^{2}\right) Sr 0.75(5) 0.75(5)
Co/Sb 0.23(5) 0.26(7)
O 2.11(5) 0.88(2)
Occupancy Sb1/Co2(3b) 0.80(1)/0.20(1) 0.80(1)/0.20(1)
Co1/Sb2(3a) 0.80(1)/0.20(1) 0.80(1)/0.20(1)
R_{\mathrm{p}}(\%) 11.8 8.47
R_{\text {Bragg }} (%) 4.28 1.77
\chi^{2} 1.41 1.15

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