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

Table 2 · Faik et al. 2012

Table 2 · Faik et al. 2012

status published · visibility public · id tbl:10.1016-j.jssc.2012.04.019.2


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Faik et al. 2012
Table
2
\mathrm{Sr}_{2} \mathrm{ScSbO}_{6} \mathrm{Ca}_{2} \mathrm{ScSbO}_{6}
\mathrm{ScO}_{6} polyhedra
Tilt angle \psi_{[001] p} 4.28(2) 9.20(2)
Tilt angle \phi_{[110] p} 7.72(9) 15.0(2)
Sc- \mathrm{O}_{1}(\times 2) 2.052(2) 2.091(9)
\mathrm{Sc}-\mathrm{O}_{2}(\times 2) 2.072(2) 2.092(9)
\mathrm{Sc}-\mathrm{O}_{2}(\times 2) 2.062(2) 2.078(9)
Average distance 2.062(4) 2.087(4)
Predicted distance 2.145 2.145
\mathrm{SbO}_{6} polyhedra
Tilt angle \psi_{[001] p} 3.82(2) 11.0(3)
Tilt angle \phi_{[110] p} 8.19(9) 15.7(2)
\mathrm{Sb}-\mathrm{O}_{1}(\times 2) 2.001(2) 1.997(9)
\mathrm{Sb}-\mathrm{O}_{2}(\times 2) 1.975(2) 1.992(9)
\mathrm{Sb}-\mathrm{O}_{3}(\times 2) 1.992(2) 1.995(9)
Average distance 1.989(4) 1.995(4)
Predicted distance 2.000 2.000
\mathrm{AO}_{n} polyhedra
\mathrm{A}-\mathrm{O}_{1}(\times 1) 2.733(4) 2.610(2)
A- \mathrm{O}_{1}(\times 1) 2.628(4) 2.333(3)
A- \mathrm{O}_{1}(\times 1) 3.109(5) -
A- \mathrm{O}_{1}(\times 1) 2.914(5) 2.811(5)
A- \mathrm{O}_{2}(\times 1) 2.792(3) 2.564(2)
A- \mathrm{O}_{2}(\times 1) 2.625(4) 2.352(2)
A- \mathrm{O}_{2}(\times 1) 3.115(5) -
A- \mathrm{O}_{2}(\times 1) 2.848(5) 2.842(5)
A- \mathrm{O}_{3}(\times 1) 2.942(9) -
\mathrm{A}-\mathrm{O}_{3}(\times 1) 2.767(9) 2.447(7)
A- \mathrm{O}_{3}(\times 1) 2.571(2) 2.372(9)
\mathrm{A}-\mathrm{O}_{3}(\times 1) 3.124(2) 3.207(9)
Average distance 2.847(4) 2.615(6)
Predicted distance 2.84 2.63
\mathrm{Sb}-\mathrm{O}_{1}-\mathrm{Sc}(\times 2) 165.6(4) 148.6(3)
\mathrm{Sb}-\mathrm{O}_{2}-\mathrm{Sc}(\times 2) 166.7(5) 149.0(4)
\mathrm{Sb}-\mathrm{O}_{3}-\mathrm{Sc}(\times 2) 163.5(6) 149.5(4)
\langle\mathrm{Sb}-\mathrm{O}-\mathrm{Sc}\rangle 165.3 149.0

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