Monoclinic FeTlSe2 Structure : AB2C_mC16_12_g_2i_i
| Prototype | : | FeSe2Tl |
| AFLOW prototype label | : | AB2C_mC16_12_g_2i_i |
| Strukturbericht designation | : | None |
| Pearson symbol | : | mC16 |
| Space group number | : | 12 |
| Space group symbol | : | $C2/m$ |
| AFLOW prototype command | : | aflow --proto=AB2C_mC16_12_g_2i_i --params=$a$,$b/a$,$c/a$,$\beta$,$y_{1}$,$x_{2}$,$z_{2}$,$x_{3}$,$z_{3}$,$x_{4}$,$z_{4}$ |
Other compounds with this structure
- FeTlS2
- This is the low temperature structure of FeTlSe2/FeTlS2. At high temperatures, it transforms to the tetragonal FeTlS2 structure.
Base-centered Monoclinic primitive vectors:
\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, b \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \cos\beta \, \mathbf{\hat{x}} + c \sin\beta \, \mathbf{\hat{z}} \\ \end{array} \]
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & -y_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} & = & y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Fe} \\ \mathbf{B}_{2} & = & y_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{2} & = & -y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Fe} \\ \mathbf{B}_{3} & = & x_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \left(x_{2}a+z_{2}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Se I} \\ \mathbf{B}_{4} & = & -x_{2} \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & \left(-x_{2}a-z_{2}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Se I} \\ \mathbf{B}_{5} & = & x_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(x_{3}a+z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Se II} \\ \mathbf{B}_{6} & = & -x_{3} \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \left(-x_{3}a-z_{3}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Se II} \\ \mathbf{B}_{7} & = & x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(x_{4}a+z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Tl} \\ \mathbf{B}_{8} & = & -x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & \left(-x_{4}a-z_{4}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Tl} \\ \end{array} \]References
- K. Klepp and H. Boller, Die Kristallstruktur von TIFeSe2 und T1FeS2, Monatshefte für Chemie – Chemical Monthly 110, 1045–1055 (1979), doi:10.1007/BF00910952.