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

Table 3 · Iturbe‐Zabalo et al. 2013

Table 3 · Iturbe‐Zabalo et al. 2013

status published · visibility public · id tbl:10.1088-0953-8984-25-20-205401.3

Octahedra volume ( \AA^{3}), selected bond lengths ( \AA) and angles (deg) for {\operatorname{SrPr} M R u \mathrm{O}_{6}}(M=\mathrm{Zn}, \mathrm{Co}, \mathrm{Mg}, \mathrm{Ni}) at room temperature, refining all mode amplitudes.

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Iturbe‐Zabalo et al. 2013
Table
3
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)
\mathrm{Sr} / \mathrm{Pr}-\mathrm{O} 1 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)
\mathrm{Sr} / \mathrm{Pr}-\mathrm{O} 2 2.40(1) 2.42(1) 2.43(1) 2.47(1)
\mathrm{Sr} / \mathrm{Pr}-\mathrm{O} 2 2.71(1) 2.70(1) 2.74(1) 2.71(1)
\mathrm{Sr} / \mathrm{Pr}-\mathrm{O} 2 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)
M \mathrm{O}_{6} octahedra
\mathrm{V}\left(\mathrm{MO}_{6}\right) 11.41(2) 11.16(2) 10.97(2) 10.94(1)
M-\mathrm{O} 1(\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-\mathrm{O} 3(\times 2) 2.059(9) 2.039(8) 2.00(1) 2.022(6)
\langle M-\mathrm{O}\rangle 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(x2) 1.984(6) 1.961(8) 1.965(7) 1.990(7)
\mathrm{Ru}-\mathrm{O} 2(\times 2) 2.004(6) 1.992(8) 1.971(7) 1.972(7)
\mathrm{Ru}-\mathrm{O} 3(\times 2) 1.959(9) 1.965(8) 1.99(1) 1.960(6)
\langle\mathrm{Ru}-\mathrm{O}\rangle 1.983(3) 1.972(3) 1.975(3) 1.974(3)
Predicted distance 1.9675 1.9675 1.9675 1.9675
\angle \mathrm{O} 1-M-\mathrm{O} 2 93.6(2) 92.3(2) 93.9(2) 89.9(2)
\angle \mathrm{O} 1-M-\mathrm{O} 3 90.2(2) 91.7(2) 90.3(2) 89.4(2)
\angle \mathrm{O} 2-M-\mathrm{O} 3 90.7(2) 90.5(2) 89.7(2) 90.6(2)
\langle\angle \mathrm{O}-M-\mathrm{O}\rangle 91.5(2) 91.5(2) 91.3(2) 90.0(2)
LO1-Ru-O2 88.4(2) 89.7(2) 87.9(2) 92.3(2)
/O1-Ru-O3 89.1(2) 91.5(2) 89.7(2) 88.9(2)
\angle \mathrm{O} 2-\mathrm{Ru}-\mathrm{O} 3 89.8(2) 90.3(2) 90.4(2) 89.4(2)
\langle\angle \mathrm{O}-\mathrm{Ru}-\mathrm{O}\rangle 89.1(2) 90.5(2) 89.3(2) 90.2(2)
\angle M-\mathrm{O} 1-\mathrm{Ru} 157.7(2) 160.5(2) 161.1(3) 156.3(2)
\angle M-\mathrm{O} 2-\mathrm{Ru} 154.1(2) 155.8(2) 156.7(3) 159.3(2)
\angle M-\mathrm{O} 3-\mathrm{Ru} 157.0(1) 157.0(1) 159.2(1) 158.8(2)
\langle\angle M-\mathrm{O}-\mathrm{Ru}\rangle 156.3(2) 157.8(2) 159.0(2) 158.1(2)

Evidence