Sn$_{4}$P$_{3}$ Structure: A3B4_hR7_166_ac_2c-002
| Prototype | P$_{3}$Sn$_{4}$ |
| AFLOW prototype label | A3B4_hR7_166_ac_2c-002 |
| ICSD | 15014 |
| CCDC | 1595799 |
| Pearson symbol | hR7 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A3B4_hR7_166_ac_2c-002
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}$ |
Other compounds with this structure
Se$_{4}$Bi$_{3}$ (poubaite), Bi$_{4}$Se$_{3}$ (laitakarite), Bi$_{4}$Te$_{4}$, Sn$_{4}$As$_{3}$
- The Sn-P phase diagram has three known phases (Zavrazhnova, 2018):
- SnP$_{3}$
- Sn$_{4}$P$_{3}$ (this structure)
- Sn$_{3}$P$_{4}$
- Sn$_{4}$P$_{3}$ is the binary form of GeSb$_{2}$Te$_{4}$.
- In$_{3}$Te$_{4}$ and Sn$_{4}$P$_{3}$ have the same AFLOW prototype label, A3B4_hR7_166_ac_2c. They are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files. - Hexagonal settings of this structure can be obtained with the option
--hex.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | P I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (2c) | P II |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- c x_{2} \,\mathbf{\hat{z}}$ | (2c) | P II |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Sn I |
| $\mathbf{B_{5}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Sn I |
| $\mathbf{B_{6}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $c x_{4} \,\mathbf{\hat{z}}$ | (2c) | Sn II |
| $\mathbf{B_{7}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- c x_{4} \,\mathbf{\hat{z}}$ | (2c) | Sn II |
References
- O. Olofsson, X-Ray Investigation of the Tin-Phosphorus System, Acta Chem. Scand. 24, 1153–1162 (1970), doi:10.3891/acta.chem.scand.24-1153.
- A. Y. Zavrazhnova, V. Semenova, E. Y. Proskurina, and T. P. Sushkova, Phase diagram of the Sn-P system, J. Therm. Anal. Calorim. 134, 475–481 (2018), doi:10.1007/s10973-018-7123-0.
Found in
- Q. Liu, P.-J. Guo, S. Xu, X.-Y. Yue, H. Wang, X.-Y. Wang, H. Liang, D.-D. Wu, Y. Sun, Q.-J. Li, T.-L. Xia, X.-F. Sun, and Y.-Y. Wang, Quantum Oscillation and Electronic Structure of Sn$_{4}$As$_{3}$ and Sn$_{4}$P$_{3}$, J. Phys. Chem. C 127, 4319–4325 (2023), doi:10.1021/acs.jpcc.2c08206.
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=A3B4_hR7_166_ac_2c --params=$a,c/a,x_{2},x_{3},x_{4}$