Tetragonal TlFeS$_{2}$ Structure: AB2C_tI8_119_c_e_a-001
| Prototype | FeS$_{2}$Tl |
| AFLOW prototype label | AB2C_tI8_119_c_e_a-001 |
| ICSD | 150822 |
| CCDC | 1667951 |
| Pearson symbol | tI8 |
| Space group number | 119 |
| Space group symbol | $I\overline{4}m2$ |
| AFLOW prototype command |
aflow --proto=AB2C_tI8_119_c_e_a-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}$ |
Other compounds with this structure
CsFeSe$_{2}$, KFeSe$_{2}$, RbFeSe$_{2}$, TlAgTe$_{2}$, TlFeSe$_{2}$
- This is the high-temperature form of TlFeS$_{2}$/TlFeSe$_{2}$, formed above 300$^\circ$C. Below that temperature it transforms into the monoclinic TlFeSe$_{2}$ structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Tl I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2c) | Fe I |
| $\mathbf{B_{3}}$ | = | $z_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (4e) | S I |
| $\mathbf{B_{4}}$ | = | $- z_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | S I |
References
- A. Kutoglu, Synthese und Kristallstrukturen von TlFeS$_{2}$ und TlFeSe$_{2}$, Naturwissenschaften 61, 125–126 (1974), doi:10.1007/BF00606283.
Found in
- E. B. Asgerov, A. I. Madadzada, A. I. Beskrovnyy, D. I. Ismayilov, R. N. Mehdieva, S. H. Jabarov, E. M. Kerimova, and D. Neov, Neutron-Diffraction Study in TlFeS$_{2}$ and TlFeSe$_{2}$ at Low Temperatures, J Surf. Invest. 8, 1193–1197 (2014), doi:10.1134/S1027451014060238.
First cited in
- D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=AB2C_tI8_119_c_e_a --params=$a,c/a,z_{3}$