Sr$_{3}$Ti$_{2}$O$_{7}$ Structure: A7B3C2_tI24_139_aeg_be_e-001
| Prototype | O$_{7}$Sr$_{3}$Ti$_{2}$ |
| AFLOW prototype label | A7B3C2_tI24_139_aeg_be_e-001 |
| ICSD | 34629 |
| Pearson symbol | tI24 |
| Space group number | 139 |
| Space group symbol | $I4/mmm$ |
| AFLOW prototype command |
aflow --proto=A7B3C2_tI24_139_aeg_be_e-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}$ |
Other compounds with this structure
Ca$_{3}$Ti$_{2}$O$_{7}$, Sr$_{3}$Ru$_{2}$O$_{7}$, BaLa$_{2}$Fe$_{2}$O$_{7}$, SrTb$_{2}$Fe$_{2}$O$_{7}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | O I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2b) | Sr I |
| $\mathbf{B_{3}}$ | = | $z_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{4}}$ | = | $- z_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{5}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Sr II |
| $\mathbf{B_{6}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Sr II |
| $\mathbf{B_{7}}$ | = | $z_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}$ | = | $c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Ti I |
| $\mathbf{B_{8}}$ | = | $- z_{5} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{2}$ | = | $- c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Ti I |
| $\mathbf{B_{9}}$ | = | $\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8g) | O III |
| $\mathbf{B_{10}}$ | = | $z_{6} \, \mathbf{a}_{1}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{6} \,\mathbf{\hat{z}}$ | (8g) | O III |
| $\mathbf{B_{11}}$ | = | $- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8g) | O III |
| $\mathbf{B_{12}}$ | = | $- z_{6} \, \mathbf{a}_{1}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{6} \,\mathbf{\hat{z}}$ | (8g) | O III |
References
- S. N. Ruddlesden and P. Popper, The compound Sr$_{3}$Ti$_{2}$O$_{7}$ and its structure, Acta Cryst. 11, 54–55 (1958), doi:10.1107/S0365110X58000128.
Found in
- Wikipedia, Ruddlesden-Popper phase. A$_3$B$_2$X$_7$ series.
Prototype Generator
aflow --proto=A7B3C2_tI24_139_aeg_be_e --params=$a,c/a,z_{3},z_{4},z_{5},z_{6}$