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

Table 7 · Iturbe‐Zabalo et al. 2013

Table 7 · Iturbe‐Zabalo et al. 2013

status published · visibility public · id tbl:10.1088-0953-8984-25-20-205401.7

Mode amplitude (in \AA) value after the refinement for \operatorname{SrPr} M \operatorname{RuO}_{6}(M=\mathrm{Mg}, \mathrm{Ni}) compounds at 1173 K and 1200 K, respectively, for the cubic (F m \overline{3} m) to trigonal (R \overline{3}) phase transition; refining (a) all modes, (b) three and (c) one highest amplitude modes. (Note: K-vector: \mathrm{GM}_{1}^{+}(0,0,0), \mathrm{GM}_{4}^{+}(0,0,0), \mathrm{GM}_{5}^{+}(0,0,0). Direction: \mathrm{GM}_{1}^{+}(a), \mathrm{GM}_{4}^{+}(a, a, a), \mathrm{GM}_{5}^{+}(a, a, a).)

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Iturbe‐Zabalo et al. 2013
Table
7
Irrep Mode Isotropy subgroup Amplitude
Mg Ni
(a) (b) (c) (a) (b) (c)
\mathrm{GM}_{1}^{+} A1 F m \overline{3} m -0.03(2) 0.00 0.00 0.03(2) 0.00 0.00
\mathrm{GM}_{4}^{+} A2 R \overline{3} -0.566(7) -0.567(6) -0.584(4) -0.628(8) -0.608(8) -0.613(5)
\mathrm{GM}_{5}^{+} A3 R \overline{3} m -0.06(2) -0.06(2) 0.00 0.11(4) 0.03(2) 0.00
A4 -0.16(2) -0.14(2) 0.00 0.09(3) 0.16(2) 0.00
R_{\mathrm{p}} (%) 4.41 4.27 4.30 4.22 4.29 4.26
R_{\mathrm{wp}} (%) 6.40 6.32 6.35 5.55 5.68 5.65
R_{\text {exp }} (%) 5.68 5.67 5.68 3.30 3.30 3.30
\chi^{2} 1.27 1.23 1.25 2.83 2.96 2.92
R_{\text {Bragg }} (%) 12.2 11.5 11.6 12.4 12.0 11.5

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