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

Table 3 · Orayech et al. 2016

Table 3 · Orayech et al. 2016

status published · visibility public · id tbl:10.1016-j.poly.2016.09.066.3

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Orayech et al. 2016
Table
3
High-symmetry structure
225
8.32598 .32598 .315990 .0090 .0090 .00
4
M 1 4 a 0 0 0
Sb 1 4 b 1/2 0 0
Sr 1 8 c 1/4 3/4 1/4
O 1 24e 1/2 0.770 0
Low-symmetry structure Low-symmetry structure
014 148
5.85805 .91598 .313690 .0090 .2390 .00 5.614945 .6149413 .709690 .0090 .00120 .00
6 4
M 1 2 d 1/2 0 0 M 1 0 0 1/2
Sb 1 2 c 0 1/2 0 Sb 1 0 0 0
Sr 1 4 e 0.008 0.033 0.252 Sr 1 0 0 0.2467
O 1 4 e 0.286 0.325 0.039 O 1 0.6645 0.8735 0.0781
O 2 4 e 0.308 0.266 0.435
O 3 4 e 0.904 0.459 0.228
Transformation matrix Transformation matrix
\left(\begin{array}{llll}1 / 2 & 1 / 2 & 0 & 1 / 4 \\ -1 / 2 & 1 / 2 & 0 & -1 / 4 \\ 0 & 0 & 1 & 0\end{array}\right) \left(\begin{array}{llll}-1 / 2 & 0 & 1 & 0 \\ 1 / 2 & -1 / 2 & 1 & 0 \\ 0 & 1 / 2 & 1 & 0\end{array}\right)
\mathbf{F} \mathbf{m} \mathbf{3} \boldsymbol{m} \rightarrow \mathbf{P 2} \mathbf{1}_{\mathbf{1}} \boldsymbol{n}
O1 24e \mathrm{GM}_{1}^{+}(1) \mathrm{GM}_{3}^{+}(1) \mathrm{GM}_{4}^{+}(\mathbf{1}) \mathrm{GM}_{5}^{+}(2) \mathrm{X}_{2}^{+}(1) \mathrm{X}_{3}^{+}(\mathbf{1}) \mathrm{X}_{5}^{+}(2)
Sr1 8 e \mathrm{GM}_{5}^{+}(2) \mathrm{X}_{5}^{+}(1)
\mathbf{F m} \overline{3} m \rightarrow \mathbf{R} \overline{3}
O1 24 e \mathrm{GM}_{1}^{+}(1) \mathbf{G M}_{4}^{+}(1) \mathrm{GM}_{5}^{+}(1)
Sr1 8 e \mathrm{GM}_{5}^{+}(1)

Evidence