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

Table 7.5 · Thesis 3 · Iturbe 2012

Table 7.5 · Thesis 3 · Iturbe 2012

status thesis-only · visibility public · id tbl:thesis-03.7.5

Crystal structure data and refinement results for \mathrm{SrLaZnRuO}_{6} and \mathrm{SrLaMgRuO}_{6} from NPD using R \overline{3} space group, at 1173 K and 773 K, respectively.

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Thesis 3 · Iturbe 2012
Table
7.5
Reliability factors Lattice parameters Atom Site x y z B_{\text {iso }}\left(\AA^{2}\right) Occ
\mathrm{SrLaZnRuO}_{6}, \mathrm{~T}=1173 \mathrm{~K}
R_{\mathrm{p}}=3.712 \% a=5.6540(1) \AA Ru 3a 0 0 0 1.32(3) 1
R_{\mathrm{wp}}=5.35 \% c=13.7860(4) \AA Zn 3b 0 0 0.5 1.32(3) 1
R_{\text {exp }}=5.78 \% \gamma=120^{\circ} Sr/La 6c 0 0 0.2523(9) 2.69(4) 0.5/0.5
R_{\text {Bragg }}=9.60 \% V=381.67(2) \AA^{3} O1 18f 0.661(2) 0.8724(9) 0.0778(6) 3.68(3) 1
Rhombohedral axis: a_{\mathrm{r}}=5.6368(1) \AA, \alpha_{\mathrm{r}}=60.20(1)^{\circ}
\mathrm{SrLaMgRuO}_{6}, \mathrm{~T}=773 \mathrm{~K}
R_{\mathrm{p}}=2.82 \% a=5.6055(3) \AA Ru 3a 0 0 0 0.44(5) 1
R_{\mathrm{wp}}=3.77 \% c=13.667(1) \AA Mg 3b 0 0 0.5 0.44(5) 1
R_{\text {exp }}=6.40 \% \gamma=120^{\circ} Sr/La 6c 0 0 0.251(2) 2.3(1) 0.5/0.5
R_{\text {Bragg }}=11.62 \% V=371.89(4) \AA^{3} O1 18f 0.655(4) 0.872(2) 0.080(1) 2.08(7) 1
Rhombohedral axis: a_{\mathrm{r}}=5.588(1) \AA, \alpha_{\mathrm{r}}=60.20(3)^{\circ}

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