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

Plates · Thesis 3 · Iturbe 2012

Plates · Thesis 3 · Iturbe 2012

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Crystal structure and phase transition studies in perovskite-type oxides using powder-diffraction techniques and symmetry-mode analysis: SrLnMRuO6 (Ln = La, Pr, Nd; M = Zn, Co, Mg, Ni, Fe) and ALn2CuTi2O9 (A = Ca, Ba; Ln = La, Pr, Nd, Sm)
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113
Tables
40

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Tables

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Table 1.1 Example of perovskite type material properties.
Table 1.2 Selected ionic properties of the rare-earth elements [72].
Table 2.1 Synthesis last treatment temperature (K) and duration (h) for double perovskite materials.
Table 4.1 Transformation of the P 2_{1} / n monoclinic non-conventional structure to the conventional P 2_{1} / c setting by PSEUDO; the transformation matrix: c,b,-a…
Table 4.2 Summary of the symmetry mode decomposition, with respect to the ideal cubic perovskite F m \overline{3} m, of the room temperature monoclinic phase ( P 2_{1} / n…
Table 4.3 Reference structures (parent phase) for ordered ( F m \overline{3} m, No.225) and disordered ( P m \overline{3} m, No.221) perovskite structures. The same v…
Table 5.1 Crystal structure data and refinement results for {\mathrm{SrNd} M R u \mathrm{O}_{6}}(M=\mathrm{Zn}, \mathrm{Co}, \mathrm{Mg}, \mathrm{Ni}) from NPD at RT af…
Table 5.2 Octahedra tilt angles ( { }^{\circ}), volume of the octahedra ( \AA^{3}), main bond distances ( \AA) and selected angles ( { }^{\circ}) for \mathrm{SrNdMRuO}_{6}(M=\mathrm{Zn}, \mathrm{Co}, \mathrm{Mg}, \mathrm{Ni})…
Table 5.3 Resume of the irreps taking part in the symmetry breaking from the totally symmetric, cubic, space group (F m \overline{3} m) to the room temperature P 2_{1} / n…
Table 5.4 Values after the refinement of the amplitudes (in \AA) of the irreps taking part in the symmetry breaking from F m \overline{3} m space group to the roomtem…
Table 5.5 Crystal structure data and refinement results for \mathrm{SrNdCoRuO}_{6} from NPD at 653 K using P 4_{2} / n model. Cell parameters: a=7.8688(4) \AA; c=7.8728(8) \AA…
Table 5.6 Amplitude of the modes (in \AA) of phase P 2_{1} / n and P 4_{2} / n for \mathrm{SrNdCoRuO}_{6}. In column labeled (a) calculated from all refined ampli…
Table 6.1 Crystal structure data and refinement results for \mathrm{SrPr} \mathrm{MRuO}_{6}(\mathrm{M}=\mathrm{Zn}, \mathrm{Co}, \mathrm{Mg}, \mathrm{Ni}) from NPD at R…
Table 6.2 Octahedra volume ( \AA^{3}), selected bond-lengths ( \AA) and angles ( { }^{\circ}) for \mathrm{SrPr} \mathrm{MRuO}_{6} (\mathrm{M}=\mathrm{Zn}, \mathrm{Co}, \mathrm{Mg}, \mathrm{Ni})…
Table 6.3 Crystal chemistry of \mathrm{SrLnMRuO}_{6}(\mathrm{Ln}=\mathrm{La}, \mathrm{Pr}, \mathrm{Nd}; \mathrm{M}=\mathrm{Zn}, \mathrm{Co}, \mathrm{Cu}, \mathrm{Mg}, \mathrm{Ni})…
Table 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}) compo…
Table 6.5 Details of the \mathrm{SrPrMgRuO}_{6} and \mathrm{SrPrNiRuO}_{6} intermediate-phase structures obtained from NPD data refinement, refining all mode amplitud…
Table 6.6 Resume of the irreps taking part in the symmetry-breaking from the totally symmetric, cubic, space group ( F m \overline{3} m) to the intermediate phase R \overline{3}…
Table 6.7 Mode amplitude (in \AA) value after the refinement for \mathrm{SrPr} \mathrm{MRuO}_{6}(\mathrm{Mg}, \mathrm{Ni}) compounds at 1173 K and 1200 K, respectivel…
Table 7.1 A summary of the symmetries and phase transitions reported for compounds with the general formula \mathrm{Sr}^{2+} L n^{3+} M^{2+} \mathrm{Ru}^{5+} \mathrm{O}_{6}^{2-}. t…
Table 7.2 Crystal structure data and refinement results for \mathrm{SrLaZnRuO}_{6} and \mathrm{SrLaMgRuO}_{6} at RT obatined from NPD using a P 2_{1} / n structural…
Table 7.3 Octahedra volume ( \AA^{3}), main bond lengths ( \AA), selected angles ( { }^{\circ}) and bond-valence sum [86] for \mathrm{SrLa} \mathrm{MRuO}_{6}(\mathrm{M}=\mathrm{Zn}, \mathrm{Mg})…
Table 7.4 Refined values of the irrep amplitudes (in \AA) taking part in the symmetry breaking from F m \overline{3} m space group to P 2_{1} / n monoclinic (RT) an…
Table 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 a…
Table 8.1 Basis vectors of \Gamma_{1}, \Gamma_{2}, \Gamma_{3}, and \Gamma_{4} irreducible representations for the sites Co or \operatorname{Ni}(2 b)=(0,0,1 / 2), \operatorname{Ru}(2 a)=(0,0,0)…
Table 8.2 Magnetic representations, magnetic moments at 4 K, for Co and Ru atoms, and w_{\mathrm{RP}} values (multipattern refinement) for four magnetic structure model…
Table 9.1 Structural details of \mathrm{SrLaFeRuO6}^{6}, \mathrm{SrPrFeRuO}_{6} and \mathrm{SrNdFeRuO}_{6} obtained at room temperature from NPD data using Pbnm struc…
Table 9.2 Bond lengths ( \AA), octahedra tilt angles ( { }^{\circ}) selected angles ( { }^{\circ}) and bond-valence sum for \mathrm{Sr} L n \mathrm{FeRuO}_{6}(L n=\mathrm{La}, \mathrm{Pr}, \mathrm{Nd})…
Table 9.3 Summary of the irreps involved in the symmetry breaking from the totally symmetric, cubic, space group ( P m \overline{3} m) to the room temperature P b n m…
Table 9.4 NPD data refinement results for the amplitudes (in \AA) of irreps taking part in the symmetry breaking from P m \overline{3} m space group to the room tempe…
Table 9.5 Crystal structure data and refinement results for \mathrm{SrPrFeRuO}_{6} from NPD (HRPT, PSI) at 1200 K using R \overline{3} c model.
Table 9.6 Input information for AMPLIMODES for FullProf: high symmetry phase information (virtual prototype structure), low symmetry structure information (cell parameter…
Table 9.7 Basis vectors of 4 possible irreducible representations for the sites Fe and \operatorname{Ru}(4 a)=\left(0, \frac{1}{2}, 0\right) and \operatorname{Pr}(4 c)=\left(0.001(1),-0.0255(4), \frac{1}{4}\right)…
Table 9.8 Magnetic moment components (in \mu_{B}) determined for each Pr and \mathrm{Fe} / \mathrm{Ru} site and Rietveld reliability factors for \mathrm{SrLnFeRuO}_{6}(\mathrm{Ln}=\mathrm{La}, \mathrm{Nd}, \mathrm{Pr})…
Table 9.9 Structural details of \mathrm{SrLaFeRuO}_{6} obtained at different temperatures from NPD (D1B, ILL) data using Pbnm structural model with \mathrm{R}_{4}^{+}, \mathrm{M}_{3}^{+}…
Table 10.1 Refined distortion mode amplitudes ( \AA) at room temperature obtained by AMPLIMODES for FullProf [93] and FullProf [85]. The primary mode, if any, is written…
Table 10.2 Lattice parameters, Wyckoff sites, atomic fractional coordinates, occupancies, and isotropic temperature factors of the room temperature structures for A \mathrm{Ln}_{2} \mathrm{CuTi}_{2} \mathrm{O}_{9}(A=\mathrm{Ca}, \mathrm{Ba}; \mathrm{Ln}=\mathrm{La}, \mathrm{Pr}, \mathrm{Nd}, \mathrm{Sm})…
Table 10.3 Bond lengths ( \AA), and selected angles ( { }^{\circ}) for \mathrm{CaLn}_{2} \mathrm{CuTi}_{2} \mathrm{O}_{9}(L n=\mathrm{Pr}, N d, S m) at room temperat…
Table 10.4 Bond lengths ( \AA), octahedra tilt angles ( { }^{\circ}), and selected angles ( { }^{\circ}) for \mathrm{BaLn}_{2} \mathrm{CuTi}_{2} \mathrm{O}_{9} ( \mathrm{Ln}=\mathrm{La}, \mathrm{Pr}, \mathrm{Nd}…
Table 10.5 Crystal chemistry for \mathrm{CaLn}_{2} \mathrm{CuTi}_{2} \mathrm{O}_{9} and \mathrm{CaLn}_{2} \mathrm{ZnTi}_{2} \mathrm{O}_{9}[133](\mathrm{Ln}=\mathrm{La}, \mathrm{Pr}, \mathrm{Nd}, \mathrm{Sm}, \mathrm{Eu})…