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

Table 5 · Iturbe‐Zabalo et al. 2013

Table 5 · Iturbe‐Zabalo et al. 2013

status published · visibility public · id tbl:10.1088-0953-8984-25-20-205401.5

Irrep amplitude (in \AA) value after the refinement for \operatorname{SrPr} M \mathrm{RuO}_{6}(M=\mathrm{Zn}, \mathrm{Co}, \mathrm{Mg}, \mathrm{Ni}) compounds at room temperature for the cubic ( F m \overline{3} m) to monoclinic ( P 2_{1} / n) phase transition; from which \mathrm{GM}_{4}^{+}and \mathrm{X}_{3}^{+}irreps are the ones breaking the symmetry.

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Iturbe‐Zabalo et al. 2013
Table
5
Irrep Isotropy subgroup Dim K-vector Direction Amplitude
Zn Co Mg Ni
\mathrm{GM}_{1}^{+} F m \overline{3} m (225) 1 (0, 0, 0) (a) 0.04(1) 0.026(7) 0.00(2) 0.00(1)
\mathrm{GM}_{3}^{+} I4/mmm (139) 1 (0, 0, 0) (a, 0) 0.04(2) 0.02(2) 0.04(3) 0.03(1)
\mathrm{GM}_{4}^{+} C 2 / m (12) 1 (0, 0, 0) ( a, a, 0 ) 1.155(4) 1.094(4) 1.026(4) 1.075(4)
\mathrm{GM}_{5}^{+} C 2 / m (12) 4 (0, 0, 0) (\bar{b}, a, \bar{a}) 0.16(2) 0.11(2) 0.18(2) 0.10(2)
\mathrm{X}_{2}^{+} P 4_{2} / m n m (136) 1 (0, 1, 0) (0, a, 0) 0.006(6) 0.021(9) 0.012(9) 0.011(8)
\mathrm{X}_{3}^{+} P4/mnc (128) 1 (0, 1, 0) (0, a, 0) 0.843(5) 0.777(5) 0.737(6) 0.761(5)
\mathrm{X}_{5}^{+} Pnnm (58) 3 (0, 1, 0) ( a, a, 0,0, a, \bar{a} ) 0.404(4) 0.378(7) 0.285(6) 0.338(6)

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