Sr$_{3}$Sc$_{2}$O$_{5}$Cl$_{2}$ Structure: A2B5C2D3_tI24_139_e_ag_e_be-001
| Prototype | ClO$_{5}$Sc$_{2}$Sr$_{3}$ |
| AFLOW prototype label | A2B5C2D3_tI24_139_e_ag_e_be-001 |
| ICSD | 115993 |
| CCDC | 2273604 |
| Pearson symbol | tI24 |
| Space group number | 139 |
| Space group symbol | $I4/mmm$ |
| AFLOW prototype command |
aflow --proto=A2B5C2D3_tI24_139_e_ag_e_be-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}$ |
Other compounds with this structure
Ba$_{3}$Dy$_{2}$O$_{5}$Cl$_{2}$, Ba$_{3}$Er$_{2}$O$_{5}$Cl$_{2}$, Ba$_{3}$Gd$_{2}$O$_{5}$Cl$_{2}$, Ba$_{3}$Ho$_{2}$O$_{5}$Cl$_{2}$, Ba$_{3}$Lu$_{2}$O$_{5}$Cl$_{2}$, Ba$_{3}$Tb$_{2}$O$_{5}$Cl$_{2}$, Ba$_{3}$Tm$_{2}$O$_{5}$Cl$_{2}$, Ba$_{3}$Y$_{2}$O$_{5}$Cl$_{2}$, Ba$_{3}$Yb$_{2}$O$_{5}$Cl$_{2}$
- This is a Ruddlesden-Popper phase consisting of alternating rock-salt- and perovskite-like layers.
- This phase was previously discovered by (Su, 2018), but for unknown reasons there was no ICSD entry.
- The ICSD identifies some, but not all, of these structures as quaternary forms of Rb$_{3}$Mn$_{2}$Cl$_{7}$. We choose Sr$_{3}$Sc$_{2}$O$_{5}$Cl$_{2}$ for the quaternary prototype structure because of the (Su, 2018) work.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
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) | Cl I |
| $\mathbf{B_{4}}$ | = | $- z_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Cl I |
| $\mathbf{B_{5}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Sc I |
| $\mathbf{B_{6}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Sc I |
| $\mathbf{B_{7}}$ | = | $z_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}$ | = | $c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Sr II |
| $\mathbf{B_{8}}$ | = | $- z_{5} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{2}$ | = | $- c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Sr II |
| $\mathbf{B_{9}}$ | = | $\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8g) | O II |
| $\mathbf{B_{10}}$ | = | $z_{6} \, \mathbf{a}_{1}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{6} \,\mathbf{\hat{z}}$ | (8g) | O II |
| $\mathbf{B_{11}}$ | = | $- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8g) | O II |
| $\mathbf{B_{12}}$ | = | $- z_{6} \, \mathbf{a}_{1}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{6} \,\mathbf{\hat{z}}$ | (8g) | O II |
References
- H. Yaguchi, K. Fujii, Y. Tsuchiya, H. Ogino, Y. Tsujimoto, and M. Yashima, Ruddlesden-Popper Oxychlorides Ba$_{3}$Y$_{2}$O$_{5}$Cl$_{2}$, Sr$_{3}$Sc$_{2}$O$_{5}$Cl$_{2}$, and Sr$_{2}$ScO$_{3}$Cl: First Examples of Oxide-Ion-Conducting Oxychlorides, ACS Appl. Energy Mater. 5, 295–301 (2022), doi:10.1021/acsaem.1c02828.
- Y. Su, Y. Tsujimoto, K. Fujii, M. Tatsuta, K. Oka, M. Yashima, H. Ogino, and K. Yamaura, Synthesis, Crystal Structure, and Optical Properties of Layered Perovskite Scandium Oxychlorides: Sr$_{2}$ScO$_{3}$Cl, Sr$_{3}$Sc$_{2}$O$_{5}$Cl$_{2}$, and Ba$_{3}$Sc$_{2}$O$_{5}$Cl$_{2}$, Inorg. Chem. 57, 5615–5623 (2018), doi:10.1021/acs.inorgchem.8b00573.
Found in
- Inorganic Crystal Structure Database. Entry 115993 (Sr3Sc2O5Cl).
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A2B5C2D3_tI24_139_e_ag_e_be --params=$a,c/a,z_{3},z_{4},z_{5},z_{6}$