Tetragonal TlFeS2 Structure : AB2C_tI8_119_c_e_a

Picture of Structure; Click for Big Picture
Prototype : FeS2Tl
AFLOW prototype label : AB2C_tI8_119_c_e_a
Strukturbericht designation : None
Pearson symbol : tI8
Space group number : 119
Space group symbol : $I\bar{4}m2$
AFLOW prototype command : aflow --proto=AB2C_tI8_119_c_e_a
--params=
$a$,$c/a$,$z_{3}$


Other compounds with this structure

  • CsFeSe2, KFeSe2, RbFeSe2, and TlFeSe2

  • This is the high–temperature form of TlFeS2/TlFeSe2, formed above 300 °C. Below that temperature, it transforms into the monoclinic TlFeSe2 structure.

Body-centered Tetragonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & - \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} - \frac12 \, c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Tl} \\ \mathbf{B}_{2} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(2c\right) & \mbox{Fe} \\ \mathbf{B}_{3} & = & z_{3} \, \mathbf{a}_{1} + z_{3} \, \mathbf{a}_{2} & = & z_{3}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{S} \\ \mathbf{B}_{4} & = & -z_{3} \, \mathbf{a}_{1}-z_{3} \, \mathbf{a}_{2} & = & -z_{3}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{S} \\ \end{array} \]

References

  • A. Kutoglu, Synthese und Kristallstrukturen von TlFeS2 und TlFeSe2, 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 TlFeS2 and TlFeSe2 at Low Temperatures, J. Surf. Invest.: X–Ray, Synchrotron Neutron Tech. 8, 1193–1197 (2014), doi:10.1134/S1027451014060238.

Geometry files


Prototype Generator

aflow --proto=AB2C_tI8_119_c_e_a --params=

Species:

Running:

Output: