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

Table 6.4 · Thesis 3 · Iturbe 2012

Table 6.4 · Thesis 3 · Iturbe 2012

status thesis-only · visibility public · id tbl:thesis-03.6.4

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

Document
Thesis 3 · Iturbe 2012
Table
6.4
Irrep Isotropy subgroup Dim K-vector Direction Amplitude
Zn Co Mg Ni
\mathrm{GM}_{1}^{+} Fm \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) (\mathrm{a}, 0) 0.04(2) 0.02(2) 0.04(3) 0.03(1)
\mathrm{GM}_{4}^{+} C2/m (12) 1 (0,0,0) (a,a,0) 1.155(4) 1.094(4) 1.026(4) 1.075(4)
\mathrm{GM}_{5}^{+} C2/m (12) 4 (0,0,0) (-b,a,-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,-a) 0.404(4) 0.378(7) 0.285(6) 0.338(6)
R_{\mathrm{p}}(\%) 3.43 2.26 3.07 3.72
R_{\mathrm{wp}}(\%) 4.58 2.96 4.66 4.98
R_{\text {exp }} (%) 3.00 3.84 3.89 3.94
\chi^{2} 2.34 0.60 1.43 1.60
R_{\text {Bragg }}(\%) 4.51 3.89 3.60 3.07

Evidence