FePSe$_{3}$ Structure: ABC3_hR10_148_c_c_f-001
| Prototype | FePSe$_{3}$ |
| AFLOW prototype label | ABC3_hR10_148_c_c_f-001 |
| ICSD | 86272 |
| Pearson symbol | hR10 |
| Space group number | 148 |
| Space group symbol | $R\overline{3}$ |
| AFLOW prototype command |
aflow --proto=ABC3_hR10_148_c_c_f-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
CrGeTe$_{3}$, CrSiTe$_{3}$, MnPSe$_{3}$
- We use the data taken by (Wiedenmann, 1981) at 15K, while the ICSD entry used their data at 154K.
- (Klingen, 1973) placed this structure in the non-centrosymmetric space group $R3$ #146.
- For quaternary compounds in this structure, see Li$_{2}$ZrTeO$_{6}$.
- 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 | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $c x_{1} \,\mathbf{\hat{z}}$ | (2c) | Fe I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $- c x_{1} \,\mathbf{\hat{z}}$ | (2c) | Fe I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (2c) | P I |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- c x_{2} \,\mathbf{\hat{z}}$ | (2c) | P I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - z_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{3} - 2 y_{3} + z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Se I |
| $\mathbf{B_{6}}$ | = | $z_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{3} - z_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{3} - y_{3} - z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Se I |
| $\mathbf{B_{7}}$ | = | $y_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{3} + y_{3} - 2 z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Se I |
| $\mathbf{B_{8}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} - z_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{3} - 2 y_{3} + z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Se I |
| $\mathbf{B_{9}}$ | = | $- z_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{3} - z_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{3} - y_{3} - z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Se I |
| $\mathbf{B_{10}}$ | = | $- y_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{3} + y_{3} - 2 z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Se I |
References
- A. Wiedenmann, J. Rossat-Mignod, A. Louisy, R. Brec, and J. Rouxel, Neutron diffraction study of the layered compounds MnPSe$_{3}$ and FePSe$_{3}$, Solid State Commun. 40, 1067–1072 (1981), doi:10.1016/0038-1098(81)90253-2.
- W. Klingen, G. Eulenberger, and H. Hahn, Uber die Kristallstrukturen von Fe$_{2}$P$_{2}$Se6 und Fe$_{2}$P$_{2}$S$_{6}$, Z. Anorganische und Allgemeine Chemie 401, 97–112 (1973), doi:10.1002/zaac.19734010113.
Found in
- A. Jain, S. Ping, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1, 011002 (2013), doi:10.1063/1.4812323.
Prototype Generator
aflow --proto=ABC3_hR10_148_c_c_f --params=$a,c/a,x_{1},x_{2},x_{3},y_{3},z_{3}$