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

Table 6.2 · Thesis 3 · Iturbe 2012

Table 6.2 · Thesis 3 · Iturbe 2012

status thesis-only · visibility public · id tbl:thesis-03.6.2

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}) at room temperature, refining all mode amplitudes.

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Thesis 3 · Iturbe 2012
Table
6.2
M Zn Co Mg Ni
\mathrm{Sr} / \mathrm{PrO}_{12} polyhedra
Sr/Pr-O1 2.50(1) 2.52(1) 2.49(1) 2.45(1)
Sr/Pr-O1 2.65(1) 2.69(1) 2.67(1) 2.69(1)
Sr/Pr-O1 2.81(1) 2.74(1) 2.79(1) 2.76(1)
Sr/Pr-O1 3.26(1) 3.21(1) 3.20(1) 3.25(1)
Sr/Pr-O2 2.40(1) 2.42(1) 2.43(1) 2.47(1)
Sr/Pr-O2 2.71(1) 2.70(1) 2.74(1) 2.71(1)
Sr/Pr-O2 2.76(1) 2.74(1) 2.74(1) 2.73(1)
Sr/Pr-O2 3.37(1) 3.32(1) 3.26(1) 3.23(1)
Sr/Pr-O3 2.44(1) 2.43(1) 2.48(1) 2.44(1)
Sr/Pr-O3 2.56(1) 2.59(1) 2.63(1) 2.58(1)
Sr/Pr-O3 3.09(1) 3.04(1) 2.98(1) 3.01(1)
Sr/Pr-O3 3.16(1) 3.14(1) 3.10(1) 3.12(1)
\mathrm{MO}_{6} octahedra
\mathrm{V}\left(\mathrm{MO}_{6}\right) 11.41(2) 11.16(2) 10.97(2) 10.94(1)
M-O1( \times 2 ) 2.038(6) 2.027(8) 2.019(7) 2.015(7)
M-O2( \times 2 ) 2.045(6) 2.028(8) 2.041(7) 2.013(7)
M-O3( \times 2 ) 2.059(9) 2.039(8) 2.00(1) 2.022(6)
<\mathrm{M}-\mathrm{O}> 2.047(3) 2.031(3) 2.020(3) 2.017(3)
Predicted distance 2.1105 2.0985 2.0995 2.0605
\mathrm{RuO}_{6} octahedra
\mathrm{V}\left(\mathrm{RuO}_{6}\right) 10.38(1) 10.23(2) 10.27(1) 10.24(2)
Ru-O1( \times 2 ) 1.984(6) 1.961(8) 1.965(7) 1.990(7)
Ru-O2( \times 2 ) 2.004(6) 1.992(8) 1.971(7) 1.972(7)
Ru-O3( \times 2 ) 1.959(9) 1.965(8) 1.99(1) 1.960(6)
1.983(3) 1.972(3) 1.975(3) 1.974(3)
Predicted distance 1.9675 1.9675 1.9675 1.9675
LO1-M-O2 93.6(2) 92.3(2) 93.9(2) 89.9(2)
/O1-M-O3 90.2(2) 91.7(2) 90.3(2) 89.4(2)
CO2-M-O3 90.7(2) 90.5(2) 89.7(2) 90.6(2)
<\angle \mathrm{O}-M-\mathrm{O}> 91.5(2) 91.5(2) 91.3(2) 90.0(2)
CO1-Ru-O2 88.4(2) 89.7(2) 87.9(2) 92.3(2)
CO1-Ru-O3 89.1(2) 91.5(2) 89.7(2) 88.9(2)
CO2-Ru-O3 89.8(2) 90.3(2) 90.4(2) 89.4(2)
< \angle \mathrm{O}-\mathrm{Ru}-\mathrm{O}> 89.1(2) 90.5(2) 89.3(2) 90.2(2)
<M-O1-Ru 157.7(2) 160.5(2) 161.1(3) 156.3(2)
\angle M-02-\mathrm{Ru} 154.1(2) 155.8(2) 156.7(3) 159.3(2)
\angle M-03-\mathrm{Ru} 157.0(1) 157.0(1) 159.2(1) 158.8(2)
<\angle M-\mathrm{O}-\mathrm{Ru}> 156.3(2) 157.8(2) 159.0(2) 158.1(2)

Evidence